{[hydroxy({[hydroxy({3-oxo-2-[2-oxo-1-(6-oxo-6,9-dihydro-3H-purin-9-yl)ethoxy]propoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid

• ChemBase ID: 131644
• Molecular Formular: C10H13N4O14P3
• Molecular Mass: 506.149903
• Monoisotopic Mass: 505.96411101
• SMILES: c1[nH]c2c(c(=O)n1)ncn2C(C=O)OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=O
• Canonical SMILES: O=CC(OC(n1cnc2c1[nH]cnc2=O)C=O)COP(=O)(OP(=O)(OP(=O)(O)O)O)O
• InChI: InChI=1S/C10H13N4O14P3/c15-1-6(3-25-30(21,22)28-31(23,24)27-29(18,19)20)26-7(2-16)14-5-13-8-9(14)11-4-12-10(8)17/h1-2,4-7H,3H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)
• InChIKey: FOMFUVPLGRLZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[hydroxy({[hydroxy({3-oxo-2-[2-oxo-1-(6-oxo-6,9-dihydro-3H-purin-9-yl)ethoxy]propoxy})phosphoryl]oxy})phosphoryl]oxy}phosphonic acid
• IUPAC Traditional name: {hydroxy[hydroxy(3-oxo-2-[2-oxo-1-(6-oxo-3H-purin-9-yl)ethoxy]propoxy)phosphoryl]oxyphosphoryl}oxyphosphonic acid
• Synonyms: Inosine 5′-triphosphate-2′,3′-dialdehyde; Inosine 5′-triphosphate, periodate oxidized sodium salt

Database IDs

• CAS Number: 105208-87-5
• MDL Number: MFCD00057991
• PubChem SID: 24896066; 162225921
• PubChem CID: 4383601

CALCULATED PROPERTIES

• Acid pKa: 0.8883762
• H Acceptors: 14
• H Donor: 5
• LogD (pH = 5.5): -9.322864
• LogD (pH = 7.4): -10.572724
• Log P: -4.386654
• Molar Refractivity: 94.1231 cm^3
• Polarizability: 37.17057 Å^3
• Polar Surface Area: 262.47 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ≥80%