9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 119637
• Molecular Formular: C10H12N4O4
• Molecular Mass: 252.22668
• Monoisotopic Mass: 252.08585488
• SMILES: n1(c2c(nc1)c(=O)[nH]cn2)[C@@H]1O[C@@H](C(C1)O)CO
• Canonical SMILES: OC[C@H]1O[C@H](CC1O)n1cnc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5?,6-,7-/m1/s1
• InChIKey: VGONTNSXDCQUGY-JXBXZBNISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
• Synonyms: 9-((2R,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purin-6(9H)-one

Database IDs

• PubChem SID: 162107992
• PubChem CID: 16394618

CALCULATED PROPERTIES

• Acid pKa: 8.934634
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5780466
• LogD (pH = 7.4): -1.5889554
• Log P: -1.5778999
• Molar Refractivity: 59.8211 cm^3
• Polarizability: 22.45079 Å^3
• Polar Surface Area: 108.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true