disodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate

• ChemBase ID: 102202
• Molecular Formular: C9H12N3Na2O7P
• Molecular Mass: 351.160781
• Monoisotopic Mass: 351.02082493
• SMILES: [Na+].[Na+].Nc1nc(=O)n(cc1)C1CC(O)C(COP(=O)([O-])[O-])O1
• Canonical SMILES: OC1CC(OC1COP(=O)([O-])[O-])n1ccc(nc1=O)N.[Na+].[Na+]
• InChI: InChI=1S/C9H14N3O7P.2Na/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);;/q;2*+1/p-2
• InChIKey: IJFRULGDDRUYQN-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dipotassium [5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphate
• Synonyms: dCMP, Deoxycytidylic acid; 2'-DEOXYCYTIDINE-5'-MONOPHOSPHATE DISODIUM SALT HYDRATE

Database IDs

• CAS Number: 13085-50-2
• EC Number: 235-995-2
• PubChem SID: 162088131
• PubChem CID: 14598612

CALCULATED PROPERTIES

• Acid pKa: 1.1300277
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -4.460119
• LogD (pH = 7.4): -5.5439005
• Log P: -2.630086
• Molar Refractivity: 61.6636 cm^3
• Polarizability: 25.110685 Å^3
• Polar Surface Area: 160.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Desiccate

Product Information

• Purity: 98-100%

DETAILS

MP Biomedicals - 02100554

Disodium Salt
White crystalline powder
Purity: 98-100%