disodium [3-hydroxy-5-(2-imino-6-oxo-2,3,6,9-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate

• ChemBase ID: 102211
• Molecular Formular: C10H13N5Na2O10P2
• Molecular Mass: 471.164782
• Monoisotopic Mass: 470.99330346
• SMILES: [Na+].[Na+].OC1CC(OC1COP(=O)([O-])OP(=O)(O)[O-])n1cnc2c1[nH]c(=N)[nH]c2=O
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(O)[O-])[O-])n1cnc2c1[nH]c(=N)[nH]c2=O.[Na+].[Na+]
• InChI: InChI=1S/C10H15N5O10P2.2Na/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(24-6)2-23-27(21,22)25-26(18,19)20;;/h3-6,16H,1-2H2,(H,21,22)(H2,18,19,20)(H3,11,13,14,17);;/q;2*+1/p-2
• InChIKey: AITRRPRAEQUOAZ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [3-hydroxy-5-(2-imino-6-oxo-2,3,6,9-tetrahydro-1H-purin-9-yl)oxolan-2-yl]methyl (hydrogen phosphonatooxy)phosphonate
• IUPAC Traditional name: dipotassium [3-hydroxy-5-(2-imino-6-oxo-1,2,3,9-tetrahydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphonatooxyphosphonate
• Synonyms: dGDP; 2'-DEOXYGUANOSINE-5'-DIPHOSPHATE DISODIUM SALT

Database IDs

• CAS Number: 102783-74-4
• PubChem SID: 162088611
• PubChem CID: 44134664

CALCULATED PROPERTIES

• Acid pKa: 2.0603232
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -5.8517623
• LogD (pH = 7.4): -6.4814806
• Log P: -2.0530863
• Molar Refractivity: 92.672195 cm^3
• Polarizability: 32.756733 Å^3
• Polar Surface Area: 231.21 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 - 02100567

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