9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one

• ChemBase ID: 104886
• Molecular Formular: C10H13N5O4
• Molecular Mass: 267.24132
• Monoisotopic Mass: 267.09675392
• SMILES: OCC1CC(O)C(O1)n1cnc2c1[nH]c(=N)[nH]c2=O
• Canonical SMILES: OCC1CC(C(O1)n1cnc2c1[nH]c(=N)[nH]c2=O)O
• InChI: InChI=1S/C10H13N5O4/c11-10-13-7-6(8(18)14-10)12-3-15(7)9-5(17)1-4(2-16)19-9/h3-5,9,16-17H,1-2H2,(H3,11,13,14,18)
• InChIKey: OROIAVZITJBGSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one
• IUPAC Traditional name: 9-[3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-1,3-dihydropurin-6-one
• Synonyms: 3'-DEOXYGUANOSINE

Database IDs

• CAS Number: 3608-58-0
• PubChem SID: 162091810
• PubChem CID: 4238386

CALCULATED PROPERTIES

• Acid pKa: 10.248867
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -1.1034652
• LogD (pH = 7.4): -1.1039305
• Log P: -1.103376
• Molar Refractivity: 73.5834 cm^3
• Polarizability: 23.632555 Å^3
• Polar Surface Area: 132.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C