9-(2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-6-yl)-6,9-dihydro-1H-purin-6-one

• ChemBase ID: 103324
• Molecular Formular: C10H11N4O7P
• Molecular Mass: 330.190701
• Monoisotopic Mass: 330.03653534
• SMILES: OC1C2OP(=O)(O)OCC2OC1n1cnc2c1nc[nH]c2=O
• Canonical SMILES: OC1C2OP(=O)(O)OCC2OC1n1cnc2c1nc[nH]c2=O
• InChI: InChI=1S/C10H11N4O7P/c15-6-7-4(1-19-22(17,18)21-7)20-10(6)14-3-13-5-8(14)11-2-12-9(5)16/h2-4,6-7,10,15H,1H2,(H,17,18)(H,11,12,16)
• InChIKey: DMJWGQPYNRPLGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2,7-dihydroxy-2-oxo-hexahydro-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-6-yl)-6,9-dihydro-1H-purin-6-one
• IUPAC Traditional name: 9-(2,7-dihydroxy-2-oxo-tetrahydro-4H-1,3,5,2$l^{5}-furo[3,2-d][1,3,2$l^{5}]dioxaphosphinin-6-yl)-1H-purin-6-one
• Synonyms: INOSINE-3',5'-cyclic-MONOPHOSPHATE

Database IDs

• CAS Number: 3545-76-4
• EC Number: 222-593-7
• PubChem SID: 162090360
• PubChem CID: 4287702

CALCULATED PROPERTIES

• Acid pKa: 1.857696
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.0603757
• LogD (pH = 7.4): -4.092755
• Log P: -1.8943104
• Molar Refractivity: 68.4257 cm^3
• Polarizability: 26.56526 Å^3
• Polar Surface Area: 144.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02151326

Free Acid
White crystalline powder
Purity: ~98%