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

• ChemBase ID: 103154
• Molecular Formular: C9H14N3O8P
• Molecular Mass: 323.196521
• Monoisotopic Mass: 323.05185105
• SMILES: 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
• InChI: InChI=1S/C9H14N3O8P/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)
• InChIKey: IERHLVCPSMICTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid
• IUPAC Traditional name: poly C
• Synonyms: 5'-CMP; 5'-Cytidylic acid; C-5'-P; CYTIDINE-5'-MONOPHOSPHATE MONOHYDRATE

Database IDs

• CAS Number: 63-37-6
• EC Number: 200-556-6
• PubChem SID: 162090323
• PubChem CID: 314

CALCULATED PROPERTIES

• Acid pKa: 1.0670799
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -5.362422
• LogD (pH = 7.4): -6.4509153
• Log P: -3.2894158
• Molar Refractivity: 65.4177 cm^3
• Polarizability: 26.073345 Å^3
• Polar Surface Area: 175.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: HA3980000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

Product Information

• Purity: 99-100%

DETAILS

MP Biomedicals - 02150763

Free Acid
Monohydrate
White crystalline powder
Purity: 99-100%