{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid

• ChemBase ID: 191366
• Molecular Formular: C10H13N4O8P
• Molecular Mass: 348.205981
• Monoisotopic Mass: 348.04710003
• SMILES: n1(c2c(nc1)c(=O)[nH]cn2)[C@H]1[C@@H]([C@@H]([C@H](O1)COP(=O)(O)O)O)O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1nc[nH]c2=O)COP(=O)(O)O
• InChI: InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
• InChIKey: GRSZFWQUAKGDAV-KQYNXXCUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: inosine-5'-monophosphate

Database IDs

• PubChem SID: 164247276
• PubChem CID: 8582

CALCULATED PROPERTIES

• Acid pKa: 1.3175141
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -5.0437717
• LogD (pH = 7.4): -6.1437054
• Log P: -2.925758
• Molar Refractivity: 72.2047 cm^3
• Polarizability: 27.752024 Å^3
• Polar Surface Area: 175.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds