[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid hydrate sodium

• ChemBase ID: 132539
• Molecular Formular: C9H17N3NaO11P2
• Molecular Mass: 428.182072
• Monoisotopic Mass: 428.02360092
• SMILES: c1cn(c(=O)nc1N)C1CC(C(O1)COP(=O)(O)OP(=O)(O)O)O.O.[Na]
• Canonical SMILES: OC1CC(OC1COP(=O)(OP(=O)(O)O)O)n1ccc(nc1=O)N.O.[Na]
• InChI: InChI=1S/C9H15N3O10P2.Na.H2O/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);;1H2
• InChIKey: COWPZSABQNOOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid hydrate sodium
• IUPAC Traditional name: deoxycytidine diphosphate hydrate sodium
• Synonyms: dCDP; 2′-Deoxycytidine 5′-diphosphate sodium salt

Database IDs

• CAS Number: 151151-32-5
• MDL Number: MFCD00056068
• PubChem SID: 162226816; 24894092
• PubChem CID: 16219273

CALCULATED PROPERTIES

• Acid pKa: 1.7872765
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -6.845208
• LogD (pH = 7.4): -7.476243
• Log P: -2.59155
• Molar Refractivity: 74.7799 cm^3
• Polarizability: 30.127426 Å^3
• Polar Surface Area: 201.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38
• Safety Statements: 22-26-36-45
• Storage Temperature: -20°C

Product Information

• Purity: ≥96%

DETAILS

Sigma Aldrich - D7250

Application
2′-Deoxycytidine 5′-diphosphate (dCDP) is used as a substrate of CDP (nucleoside diphosphate) kinase (2.7.4.6) to produce dCTP in support of DNA biosynthesis and reverse transcription.