1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-5H-purin-6-one

2.1.2 InChI

InChI=1S/C10H12N4O3/c15-3-6-1-2-7(17-6)14-5-13-8-9(14)11-4-12-10(8)16/h4-8,15H,1-3H2/t6-,7+,8?/m0/s1

2.1.3 InChI Key

HKQSQLIIDRXGLH-KJFJCRTCSA-N

2.1.4 Canonical SMILES

C1CC(OC1CO)N2C=NC3C2=NC=NC3=O

2.1.5 Isomeric SMILES

C1C[C@@H](O[C@@H]1CO)N2C=NC3C2=NC=NC3=O

2.2 Create Date

2010-03-29

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₂N₄O₃
Molecular Weight	236.23 g/mol
XLogP3	-1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	236.09094026 g/mol
Monoisotopic Mass	236.09094026 g/mol
Topological Polar Surface Area	86.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	431
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AB02981