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

• ChemBase ID: 103151
• Molecular Formular: C9H12N3Na3O11P2
• Molecular Mass: 469.121912
• Monoisotopic Mass: 468.96401432
• SMILES: [Na+].[Na+].[Na+].Nc1nc(=O)n(cc1)C1OC(COP(=O)([O-])OP(=O)([O-])[O-])C(O)C1O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)([O-])[O-])[O-])OC(C1O)n1ccc(nc1=O)N.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C9H15N3O11P2.3Na/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);;;/q;3*+1/p-3
• InChIKey: JENUKVZGXGULDX-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 34393-59-4
• EC Number: 251-990-8
• PubChem SID: 162090600
• PubChem CID: 23496485

CALCULATED PROPERTIES

• Acid pKa: 2.1303725
• H Acceptors: 11
• H Donor: 3
• LogD (pH = 5.5): -7.7573943
• LogD (pH = 7.4): -8.386943
• Log P: -3.6281192
• Molar Refractivity: 72.9255 cm^3
• Polarizability: 30.505592 Å^3
• Polar Surface Area: 230.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02150758

Trisodium Salt
White crystalline powder
Purity: 98+%