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

• ChemBase ID: 103326
• Molecular Formular: C10H13N4O8P
• Molecular Mass: 348.205981
• Monoisotopic Mass: 348.04710003
• SMILES: OC1C(O)C(OC1COP(=O)(O)O)n1cnc2c1nc[nH]c2=O
• Canonical SMILES: OC1C(O)C(OC1n1cnc2c1nc[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)
• InChIKey: GRSZFWQUAKGDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: poly I
• Synonyms: IMP; Inosinic Acid; INOSINE-5'-MONOPHOSPHATE

Database IDs

• CAS Number: 131-99-7
• EC Number: 205-045-1
• PubChem SID: 162090579
• PubChem CID: 797

CALCULATED PROPERTIES

• Acid pKa: 1.3175144
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -5.0437717
• LogD (pH = 7.4): -6.1437054
• Log P: -2.9257581
• 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

Physical Property

• Melting Point: 149-154°C

Safety Information

• Storage Condition: 0°C
• RTECS: NM7519000

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02151328

Free Acid
White amorphous powder
Purity: 98-100%