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

• ChemBase ID: 109413
• Molecular Formular: C10H13N4O8P
• Molecular Mass: 348.205981
• Monoisotopic Mass: 348.04710003
• SMILES: OC1C(COP(=O)(O)O)OC(C1O)n1cnc2c1ncnc2O
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1ncnc2O)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)
• InChIKey: GRSZFWQUAKGDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: @inosinic acid
• Synonyms: INOSINE-5-PHOSPHORIC ACID DISODIUM SALT

Database IDs

• CAS Number: 4691-65-0
• PubChem SID: 162095260
• PubChem CID: 797

CALCULATED PROPERTIES

• Acid pKa: 1.2536783
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -4.1273813
• LogD (pH = 7.4): -5.2196636
• Log P: -3.2684755
• Molar Refractivity: 71.349 cm^3
• Polarizability: 28.629538 Å^3
• Polar Surface Area: 180.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05210933

MP Biomedicals Rare Chemical collection