N-Benzoyl-2'-deoxy-adenosine supplier

Name
N-Benzoyl-2'-deoxy-adenosine
EINECS 224-903-6
CAS No. 4546-72-9
Article Data25
CAS DataBase
Density 1.61 g/cm³
Solubility Soluble in water (slightly), and methanol (20 mg/ml).
Melting Point 120-122°C
Formula C₁₇H₁₇N₅O₄
Boiling Point
Molecular Weight 355.353
Flash Point
Transport Information
Appearance
Safety 24/25
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Adenosine, N-benzoyl-2-deoxy-;N-Benzoyl-2-deoxyadenosine;N-Benzoyldeoxyadenosine;N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide;N-Benzoyl-2-deoxy-adenosine;
PSA 122.39000
LogP 0.79230

N-Benzoyl-2'-deoxy-adenosine Specification

The N-Benzoyl-2'-deoxy-adenosine with the CAS number 4546-72-9 is also called Adenosine, N-benzoyl-2-deoxy-. The IUPAC name is N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide. Its molecular formula is C₁₇H₁₇N₅O₄. The EINECS registry number is 224-903-6. The product category is Nucleic acids.

The properties of the chemical are: (1)ACD/LogP: -0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.5; (4)ACD/LogD (pH 7.4): -0.65; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 12.73; (8)ACD/KOC (pH 7.4): 9; (9)#H bond acceptors: 9; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 91.6 Å²; (13)Index of Refraction: 1.762; (14)Molar Refractivity: 90.81 cm³; (15)Molar Volume: 220.1 cm³; (16)Polarizability: 36×10^-24cm³; (17)Surface Tension: 71.8 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)Nc4ncnc2c4ncn2[C@@H]3O[C@@H]([C@@H](O)C3)CO
(2)InChI: InChI=1/C17H17N5O4/c23-7-12-11(24)6-13(26-12)22-9-20-14-15(18-8-19-16(14)22)21-17(25)10-4-2-1-3-5-10/h1-5,8-9,11-13,23-24H,6-7H2,(H,18,19,21,25)/t11-,12+,13+/m0/s1
(3)InChIKey: PIXHJAPVPCVZSV-YNEHKIRRBQ

Product Name

N-Benzoyl-2'-deoxy-adenosine

N-Benzoyl-2'-deoxy-adenosine Specification

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