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

• ChemBase ID: 103155
• Molecular Formular: C9H12K2N3O8P
• Molecular Mass: 399.377241
• Monoisotopic Mass: 398.96361435
• SMILES: [K+].[K+].Nc1nc(=O)n(cc1)C1OC(COP(=O)([O-])[O-])C(O)C1O
• Canonical SMILES: OC1C(O)C(OC1n1ccc(nc1=O)N)COP(=O)([O-])[O-].[K+].[K+]
• InChI: InChI=1S/C9H14N3O8P.2K/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;;/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18);;/q;2*+1/p-2
• InChIKey: KJFHSFLOUJGHLS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dipotassium [5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• IUPAC Traditional name: dipotassium ion [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• Synonyms: CYTIDINE-5'-MONOPHOSPHATE DIPOTASSIUM SALT

Database IDs

• PubChem SID: 162105828
• PubChem CID: 44134648

CALCULATED PROPERTIES

• Acid pKa: 1.0670799
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -5.362422
• LogD (pH = 7.4): -6.4509153
• Log P: -3.2894158
• Molar Refractivity: 63.1743 cm^3
• Polarizability: 25.835411 Å^3
• Polar Surface Area: 180.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

Product Information

• Purity: 99-100%

DETAILS

MP Biomedicals - 02150764

Dipotassium Salt
White crystalline powder
Purity: 98-100%