{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

• ChemBase ID: 103153
• Molecular Formular: C9H14N3O8P
• Molecular Mass: 323.196521
• Monoisotopic Mass: 323.05185105
• SMILES: Nc1nc(=O)n(cc1)C1OC(CO)C(OP(=O)(O)O)C1O
• Canonical SMILES: OCC1OC(C(C1OP(=O)(O)O)O)n1ccc(nc1=O)N
• InChI: InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)
• InChIKey: UOOOPKANIPLQPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid
• IUPAC Traditional name: cytidine-3'-monophosphate
• Synonyms: 3'-CMP; CYTIDINE-3'-MONOPHOSPHATE FREE ACID; 3′-CMP; 3′-Cytidylic acid; Cytidine 3′-monophosphate

Database IDs

• CAS Number: 84-52-6
• EC Number: 201-537-5
• MDL Number: MFCD00006543
• PubChem SID: 24892359; 162103116
• PubChem CID: 256622

CALCULATED PROPERTIES

• Acid pKa: 0.9248102
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -5.438055
• LogD (pH = 7.4): -6.7513933
• Log P: -3.2232413
• 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
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98%; ~98%
• Empirical Formula (Hill Notation): C9H14N3O8P

DETAILS

MP Biomedicals - 02150761

Free Acid
Purity: 98+%
White crystalline powder.