9H-Purine-8-methano...

9H-Purine-8-methanol,6-amino-, 8-acetate 53130-86-2

9H-Purine-8-methanol,6-amino-, 8-acetate 53130-86-2

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  • Min.Order :1 Kilogram
  • Purity: 99%
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9H-Purine-8-methanol,6-amino-, 8-acetate 53130-86-2 98%

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  • Appearance:Solid
  • Application:Organic Chemicals
  • PackAge:as requested
  • ProductionCapacity:100|Kilogram|Month
  • Storage:Room Temperature
  • Transportation:as requested

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Details:

Identification and Related Records
【Name】
9H-Purine-8-methanol,6-amino-, 8-acetate
【Iupac name】
(6-amino-7H-purin-8-yl)methyl acetate
【CAS Registry number】
53130-86-2
【Synonyms】
1H-Purine-8-methanol,6-amino-, acetate (ester) (9CI)
NSC 335604
【Molecular Formula】
C8H9 N5 O2 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C8H9N5O2/c1-4(14)15-2-5-12-6-7(9)10-3-11-8(6)13-5/h3,6H,2H2,1H3,(H2,9,10,11,12,13)
【Canonical SMILES】
CC(=O)OCC1=NC2=C(N1)C(=NC=N2)N
【MOL File】
53130-86-2.mol
Chemical and Physical Properties
【Density】
1.68g/cm3
【Boiling Point】
364.9°Cat760mmHg
【Refractive Index】
1.758
【Flash Point】
174.5°C
【Computed Properties】
Molecular Weight:207.18936 [g/mol]
Molecular Formula:C8H9N5O2
XLogP3:0.4
H-Bond Donor:2
H-Bond Acceptor:2
Rotatable Bond Count:3
Tautomer Count:8
Exact Mass:207.075625
MonoIsotopic Mass:207.075625
Topological Polar Surface Area:107
Heavy Atom Count:15
Formal Charge:0
Complexity:249
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Donor Count:2
Feature 3D Cation Count:4
Feature 3D Ring Count:2
Effective Rotor Count:3
Conformer Sampling RMSD:0.6
CID Conformer Count:16

 

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