9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one

• ChemBase ID: 219784
• Molecular Formular: C10H13N5O5
• Molecular Mass: 283.24072
• Monoisotopic Mass: 283.09166854
• SMILES: c12n(C3C(C(C(O3)CO)O)O)cnc1c(=O)[nH]c(=N)[nH]2
• Canonical SMILES: OCC1OC(C(C1O)O)n1cnc2c1[nH]c(=N)[nH]c2=O
• InChI: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)
• InChIKey: NYHBQMYGNKIUIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-2,3,6,9-tetrahydro-1H-purin-6-one
• IUPAC Traditional name: 9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-1,3-dihydropurin-6-one

Database IDs

• PubChem SID: 164275694
• PubChem CID: 765

CALCULATED PROPERTIES

• Acid pKa: 10.246369
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): -1.7937589
• LogD (pH = 7.4): -1.7942283
• Log P: -1.7936708
• Molar Refractivity: 74.6805 cm^3
• Polarizability: 24.340588 Å^3
• Polar Surface Area: 152.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds