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

• ChemBase ID: 102398
• Molecular Formular: C9H14N3O7P
• Molecular Mass: 307.197121
• Monoisotopic Mass: 307.05693643
• SMILES: Nc1nc(=O)n(cc1)C1CC(O)C(COP(=O)(O)O)O1
• Canonical SMILES: OC1CC(OC1COP(=O)(O)O)n1ccc(nc1=O)N
• InChI: InChI=1S/C9H14N3O7P/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(19-8)4-18-20(15,16)17/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,17)
• InChIKey: NCMVOABPESMRCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: deoxycytidylate
• Synonyms: dCMP, Deoxycytidylic acid; 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE FREE ACID

Database IDs

• CAS Number: 1032-65-1
• EC Number: 213-849-9
• PubChem SID: 162089939
• PubChem CID: 624

CALCULATED PROPERTIES

• Acid pKa: 1.1300277
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -4.460119
• LogD (pH = 7.4): -5.5439005
• Log P: -2.630086
• Molar Refractivity: 63.907 cm^3
• Polarizability: 25.347824 Å^3
• Polar Surface Area: 154.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02101488

Free Acid
White crystalline powder
Purity: 98-100%