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

• ChemBase ID: 103190
• Molecular Formular: C10H13N5O3
• Molecular Mass: 251.24192
• Monoisotopic Mass: 251.1018393
• SMILES: Nc1nc2c(ncn2C2CCC(CO)O2)c(=O)[nH]1
• Canonical SMILES: OCC1CCC(O1)n1cnc2c1nc(N)[nH]c2=O
• InChI: InChI=1S/C10H13N5O3/c11-10-13-8-7(9(17)14-10)12-4-15(8)6-2-1-5(3-16)18-6/h4-6,16H,1-3H2,(H3,11,13,14,17)
• InChIKey: OCLZPNCLRLDXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-9-[5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: guanosine, 2',3'-dideoxy-
• Synonyms: 2',3'-DIDEOXYGUANOSINE

Database IDs

• CAS Number: 85326-06-3
• PubChem SID: 162090443
• PubChem CID: 358912

CALCULATED PROPERTIES

• Acid pKa: 10.158622
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0970316
• LogD (pH = 7.4): -1.0975945
• Log P: -1.0969274
• Molar Refractivity: 62.3165 cm^3
• Polarizability: 22.920849 Å^3
• Polar Surface Area: 114.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150880

Crystalline