trisodium ({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate

• ChemBase ID: 102206
• Molecular Formular: C9H13N3Na3O13P3
• Molecular Mass: 533.102413
• Monoisotopic Mass: 532.93543022
• SMILES: [Na+].[Na+].[Na+].Nc1nc(=O)n(cc1)C1CC(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O1
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(OP(=O)(O)[O-])[O-])[O-])n1ccc(nc1=O)N.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H16N3O13P3.3Na/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(23-8)4-22-27(18,19)25-28(20,21)24-26(15,16)17;;;/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H,20,21)(H2,10,11,14)(H2,15,16,17);;;/q;3*+1/p-3
• InChIKey: WBIPTAOOMJEGQO-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 phosphonato}oxy)(hydrogen phosphonatooxy)phosphinate
• IUPAC Traditional name: tripotassium {[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphonato}oxy(hydrogen phosphonatooxy)phosphinate
• Synonyms: dCTP; 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE TRISODIUM SALT

Database IDs

• CAS Number: 102783-51-7
• PubChem SID: 162088386
• PubChem CID: 44134663

CALCULATED PROPERTIES

• Acid pKa: 0.87960696
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): -9.555618
• LogD (pH = 7.4): -10.284463
• Log P: -3.6348026
• Molar Refractivity: 82.2877 cm^3
• Polarizability: 34.57329 Å^3
• Polar Surface Area: 256.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02100558

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