trisodium [3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl (phosphonatooxy)phosphonate

• ChemBase ID: 103325
• Molecular Formular: C10H11N4Na3O11P2
• Molecular Mass: 494.131372
• Monoisotopic Mass: 493.9592633
• SMILES: [Na+].[Na+].[Na+].OC1C(O)C(OC1COP(=O)([O-])OP(=O)([O-])[O-])n1cnc2c1nc[nH]c2=O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)([O-])[O-])[O-])OC(C1O)n1cnc2c1nc[nH]c2=O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H14N4O11P2.3Na/c15-6-4(1-23-27(21,22)25-26(18,19)20)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;;/h2-4,6-7,10,15-16H,1H2,(H,21,22)(H,11,12,17)(H2,18,19,20);;;/q;3*+1/p-3
• InChIKey: CPIQGMJSIPVOOS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium [3,4-dihydroxy-5-(6-oxo-6,9-dihydro-1H-purin-9-yl)oxolan-2-yl]methyl (phosphonatooxy)phosphonate
• IUPAC Traditional name: tripotassium [3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphonatooxyphosphonate
• Synonyms: INOSINE-5'-DIPHOSPHATE; INOSINE DIPHOSPHATE SODIUM SALT

Database IDs

• CAS Number: 71672-86-1; 81012-88-6
• EC Number: 275-821-2
• PubChem SID: 162091323
• PubChem CID: 23496484

CALCULATED PROPERTIES

• Acid pKa: 1.7990742
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -7.438665
• LogD (pH = 7.4): -8.079034
• Log P: -3.2233763
• Molar Refractivity: 79.7125 cm^3
• Polarizability: 32.187077 Å^3
• Polar Surface Area: 230.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ~98%

DETAILS

MP Biomedicals - 02151327

Trisodium Salt
White amorphous powder
Purity: ~98% by U.V.

MP Biomedicals - 05205148

MP Biomedicals Rare Chemical collection