Product Name

  • Name

    2'-Deoxyguanosine monohydrate

  • EINECS 213-505-8
  • CAS No. 961-07-9
  • Article Data70
  • CAS DataBase
  • Density 2.085 g/cm3
  • Solubility Slightly soluble in water.
  • Melting Point 300 °C
  • Formula C10H13N5O4
  • Boiling Point 725.475 °C at 760 mmHg
  • Molecular Weight 267.244
  • Flash Point 392.553 °C
  • Transport Information
  • Appearance white crystalline powder
  • Safety 24/25
  • Risk Codes 20/21/22
  • Molecular Structure Molecular Structure of 961-07-9 (2'-Deoxyguanosine monohydrate)
  • Hazard Symbols
  • Synonyms 2'-Deoxyguanosine;9H-Purin-6-ol, 2-amino-9-(2-deoxy-9-beta-D-ribofuranosyl)-;Guanine deoxyriboside;
  • PSA 148.51000
  • LogP -1.14060

Synthetic route

diphenylmethylsulfonium tetrafluoroborate
10504-60-6

diphenylmethylsulfonium tetrafluoroborate

9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

A

O6-methyl 2'-deoxyguanosine
76567-63-0

O6-methyl 2'-deoxyguanosine

B

1-methyl-2'-deoxyguanosine
5132-79-6

1-methyl-2'-deoxyguanosine

Conditions
ConditionsYield
With potassium hydroxide In water; N,N-dimethyl-formamide at 20℃; for 5h;A 4%
B 95%
...Expand
tris(trimethyl)silyltriflate

tris(trimethyl)silyltriflate

9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

2-Amino-(2-deoxy-β-D-erythropentofuranosyl)adenine

2-Amino-(2-deoxy-β-D-erythropentofuranosyl)adenine

Conditions
ConditionsYield
With chloro-trimethyl-silane; ammonia; 1,1,1,3,3,3-hexamethyl-disilazane In methanol; water; toluene24.2%
4-(carbethoxynitrosamino)-1-(3-pyridyl)-1-butanone
68743-68-0

4-(carbethoxynitrosamino)-1-(3-pyridyl)-1-butanone

9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

A

4-(3-pyridyl)-4-oxobutanol
59578-62-0

4-(3-pyridyl)-4-oxobutanol

B

(E)-4-(pyridin-3-yl)but-3-en-2-one
100021-45-2

(E)-4-(pyridin-3-yl)but-3-en-2-one

C

3-hydroxy-1-(3-pyridyl)-1-butanone

3-hydroxy-1-(3-pyridyl)-1-butanone

D

2'-deoxyguanosine 3'-(ethyl carbonate)
100044-90-4

2'-deoxyguanosine 3'-(ethyl carbonate)

Conditions
ConditionsYield
With pH 8 sodium phosphate buffer In water at 37℃; for 96h; Further byproducts given;
With pH 8 sodium buffer In water at 37℃; for 96h; Further byproducts given;
...Expand
4-(carbethoxynitrosamino)-1-(3-pyridyl)-1-butanone
68743-68-0

4-(carbethoxynitrosamino)-1-(3-pyridyl)-1-butanone

9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

A

(E)-4-(pyridin-3-yl)but-3-en-2-one
100021-45-2

(E)-4-(pyridin-3-yl)but-3-en-2-one

B

2'-deoxyguanosine 3'-(ethyl carbonate)
100044-90-4

2'-deoxyguanosine 3'-(ethyl carbonate)

C

2'-deoxyguanosine 5'-(ethyl carbonate)
100021-47-4

2'-deoxyguanosine 5'-(ethyl carbonate)

D

2'-deoxy-N-<1-methyl-3-oxo-3-(3-pyridyl)-propyl>guanosine

2'-deoxy-N-<1-methyl-3-oxo-3-(3-pyridyl)-propyl>guanosine

Conditions
ConditionsYield
With pH 8 sodium phosphate buffer In water at 37℃; for 96h; Further byproducts given;
...Expand
triethylamine hydrochloride
554-68-7

triethylamine hydrochloride

9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

N-isobutyryl deoxyguanosine
93635-99-5

N-isobutyryl deoxyguanosine

Conditions
ConditionsYield
With sodium methylate In methanol; hexane; N,N-dimethyl-formamide
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

cyclohexanylcarbonyl chloride
2719-27-9

cyclohexanylcarbonyl chloride

N2-cyclohexylcarbonyl-2'-deoxyguanosine
168466-00-0

N2-cyclohexylcarbonyl-2'-deoxyguanosine

Conditions
ConditionsYield
With chloro-trimethyl-silane; ammonium fluoride; N-ethyl-N,N-diisopropylamine In tetrahydrofuran; pyridine; methanol; ice-water; ethanol; water; toluene
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

A

C10H13N5O6

C10H13N5O6

B

C10H14N6O5

C10H14N6O5

Conditions
ConditionsYield
With rose bengal; ammonium chloride In aq. phosphate buffer at 22℃; pH=7.4; Irradiation;A 31 %Chromat.
B 62 %Chromat.
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

A

C10H13N5O6

C10H13N5O6

B

C10H14N6O5

C10H14N6O5

C

C10H14N6O5

C10H14N6O5

D

2,2-Diamino-4-((4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-ylamino)-2H-oxazol-5-one

2,2-Diamino-4-((4S,5R)-4-hydroxy-5-hydroxymethyl-tetrahydro-furan-2-ylamino)-2H-oxazol-5-one

Conditions
ConditionsYield
With ammonium chloride; riboflavin In aq. phosphate buffer at 22℃; pH=7.4; Irradiation;A 11 %Chromat.
B 29 %Chromat.
C 11 %Chromat.
D 43 %Chromat.
...Expand
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

A

C10H13N5O6

C10H13N5O6

B

C10H14N6O5

C10H14N6O5

C

C9H15N5O5*H(1+)

C9H15N5O5*H(1+)

Conditions
ConditionsYield
With sodium hexachloroiridate; ammonium chloride In aq. phosphate buffer at 22℃; pH=7.4; Irradiation;A 50 %Chromat.
B 42 %Chromat.
C 8 %Chromat.
...Expand
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

C41H65N5O16

C41H65N5O16

Conditions
ConditionsYield
Multi-step reaction with 7 steps
1: N-Bromosuccinimide / water; acetonitrile
2: 1H-imidazole / N,N-dimethyl-formamide / 20 °C
3: diethylazodicarboxylate; triphenylphosphine / 1,4-dioxane / 50 °C
4: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / tetrahydrofuran / 18 h / 40 °C / Inert atmosphere
5: hydrogenchloride / water; methanol / 20 °C
6: potassium carbonate / N,N-dimethyl-formamide / 50 °C
7: tetrabutyl ammonium fluoride / tetrahydrofuran / 1 h / 20 °C
View Scheme
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

C55H97N5O16Si2

C55H97N5O16Si2

Conditions
ConditionsYield
Multi-step reaction with 6 steps
1: N-Bromosuccinimide / water; acetonitrile
2: 1H-imidazole / N,N-dimethyl-formamide / 20 °C
3: diethylazodicarboxylate; triphenylphosphine / 1,4-dioxane / 50 °C
4: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / tetrahydrofuran / 18 h / 40 °C / Inert atmosphere
5: hydrogenchloride / water; methanol / 20 °C
6: potassium carbonate / N,N-dimethyl-formamide / 50 °C
View Scheme
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

C21H37N5OSi2

C21H37N5OSi2

Conditions
ConditionsYield
Multi-step reaction with 5 steps
1: N-Bromosuccinimide / water; acetonitrile
2: 1H-imidazole / N,N-dimethyl-formamide / 20 °C
3: diethylazodicarboxylate; triphenylphosphine / 1,4-dioxane / 50 °C
4: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / tetrahydrofuran / 18 h / 40 °C / Inert atmosphere
5: hydrogenchloride / water; methanol / 20 °C
View Scheme
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

C38H73N5O4Si4

C38H73N5O4Si4

Conditions
ConditionsYield
Multi-step reaction with 4 steps
1: N-Bromosuccinimide / water; acetonitrile
2: 1H-imidazole / N,N-dimethyl-formamide / 20 °C
3: diethylazodicarboxylate; triphenylphosphine / 1,4-dioxane / 50 °C
4: bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine / tetrahydrofuran / 18 h / 40 °C / Inert atmosphere
View Scheme
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

C27H52BrN5O4Si3

C27H52BrN5O4Si3

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1: N-Bromosuccinimide / water; acetonitrile
2: 1H-imidazole / N,N-dimethyl-formamide / 20 °C
3: diethylazodicarboxylate; triphenylphosphine / 1,4-dioxane / 50 °C
View Scheme
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

C22H40BrN5O4Si2

C22H40BrN5O4Si2

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: N-Bromosuccinimide / water; acetonitrile
2: 1H-imidazole / N,N-dimethyl-formamide / 20 °C
View Scheme
9-(2'-deoxyribofuranosyl)guanine
961-07-9

9-(2'-deoxyribofuranosyl)guanine

C10H12BrN5O4

C10H12BrN5O4

Conditions
ConditionsYield
With N-Bromosuccinimide In water; acetonitrile

2'-Deoxyguanosine monohydrate Consensus Reports

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

2'-Deoxyguanosine monohydrate Specification

The 2'-Deoxyguanosine monohydrate, with the CAS registry number 961-07-9 and EINECS registry number 213-505-8, has the IUPAC name of 2'-2'-Deoxyguanosine monohydrate. And the molecular formula of this chemical is C10H13N5O4. It is a derivative of the nucleoside adenosine, and belongs to the product categories: Pyridines, Pyrimidines, Purines and Pteredines; Nucleotides and Nucleic Acids. What's more, it is used in the biochemical study.

The 2'-Deoxyguanosine monohydrate is composed of the purine nucleoside guanine linked by its N9 nitrogen to the C1 carbon of deoxyribose. It is similar to guanosine, but with one hydroxyl group removed from the 2' position of the ribose sugar (making it deoxyribose). If a phosphate group is attached at the 5' position, it becomes 2'-Deoxyguanosine monohydrate monophosphate.

The physical properties of 2'-Deoxyguanosine monohydrate are as following: (1)# of Rule of 5 Violations: 1; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 5.662; (5)ACD/KOC (pH 7.4): 5.687; (6)#H bond acceptors: 9; (7)#H bond donors: 5; (8)#Freely Rotating Bonds: 4; (9)Polar Surface Area: 134.99 Å2; (10)Index of Refraction: 1.907; (11)Molar Refractivity: 59.959 cm3; (12)Molar Volume: 128.164 cm3; (13)Polarizability: 23.77×10-24cm3; (14)Surface Tension: 107.624 dyne/cm; (15)Density: 2.085 g/cm3; (16)Flash Point: 392.553 °C; (17)Enthalpy of Vaporization: 111.206 kJ/mol; (18)Boiling Point: 725.475 °C at 760 mmHg; (19)Vapour Pressure: 0 mmHg at 25°C.

Uses of 2'-Deoxyguanosine monohydrate: It can react with 2,2-diethoxy-1-methyl-pyrrolidine to produce 2-N-(N-methylpyrrolidin-2-ylidene)-2'-2'-Deoxyguanosine monohydrate. This reaction will need solvent ethanol. The reaction time is 48 hours, and the yield is about 85%.

2'-Deoxyguanosine monohydrate can react with 2,2-diethoxy-1-methyl-pyrrolidine to produce 2-N-(N-methylpyrrolidin-2-ylidene)-2'-2'-Deoxyguanosine monohydrate

You can still convert the following datas into molecular structure:
(1)SMILES: c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)[nH]c(nc2=O)N
(2)InChI: InChI=1/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1
(3)InChIKey: YKBGVTZYEHREMT-KVQBGUIXBI

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