trisodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate

• ChemBase ID: 103169
• Molecular Formular: C9H12N3Na3O10P2
• Molecular Mass: 453.122512
• Monoisotopic Mass: 452.9690997
• SMILES: [Na+].[Na+].[Na+].Nc1nc(=O)n(cc1)C1CC(O)C(COP(=O)([O-])OP(=O)([O-])[O-])O1
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)([O-])[O-])[O-])n1ccc(nc1=O)N.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H15N3O10P2.3Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17);;;/q;3*+1/p-3
• InChIKey: SXMDNHAPEVRFNF-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl (phosphonatooxy)phosphonate
• IUPAC Traditional name: tripotassium [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonatooxyphosphonate
• Synonyms: 2'-DEOXYCYTIDINE-5'-DIPHOSPHATE

Database IDs

• PubChem SID: 162105812
• PubChem CID: 44134662

CALCULATED PROPERTIES

• Acid pKa: 1.6687813
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -6.8561287
• LogD (pH = 7.4): -7.486294
• Log P: -2.972772
• Molar Refractivity: 71.4148 cm^3
• Polarizability: 29.769018 Å^3
• Polar Surface Area: 209.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98+%

DETAILS

MP Biomedicals - 02150798

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