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

• ChemBase ID: 108385
• Molecular Formular: C10H13N4O8P
• Molecular Mass: 348.205981
• Monoisotopic Mass: 348.04710003
• SMILES: O[C@@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1[nH]cnc2=O
• Canonical SMILES: O[C@@H]1[C@H](O)[C@@H](O[C@H]1n1cnc2c1[nH]cnc2=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+/m0/s1
• InChIKey: GRSZFWQUAKGDAV-HGOUYRHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: [(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid
• Synonyms: INOSINE-5-PHOSPHORIC ACID

Database IDs

• CAS Number: 352195-40-5
• PubChem SID: 162094452
• PubChem CID: 6560212

CALCULATED PROPERTIES

• Acid pKa: 1.2115699
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -4.541765
• LogD (pH = 7.4): -6.1460047
• Log P: -3.5082972
• Molar Refractivity: 71.7713 cm^3
• Polarizability: 27.93058 Å^3
• Polar Surface Area: 175.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05207171

MP Biomedicals Rare Chemical collection