{2-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium

• ChemBase ID: 103152
• Molecular Formular: C14H26N4O11P2
• Molecular Mass: 488.323962
• Monoisotopic Mass: 488.10733093
• SMILES: C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(C(O)C1O)n1ccc(N)nc1=O
• Canonical SMILES: OC1C(COP(=O)(OP(=O)(OCC[N+](C)(C)C)[O-])O)OC(C1O)n1ccc(nc1=O)N
• InChI: InChI=1S/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)
• InChIKey: RZZPDXZPRHQOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl phosphonato)oxy]ethyl}trimethylazanium
• IUPAC Traditional name: cereb
• Synonyms: CDP-Choline; CYTIDINE-5'-DIPHOSPHOCHOLINE

Database IDs

• PubChem SID: 162105811
• PubChem CID: 13013858

CALCULATED PROPERTIES

• Acid pKa: 2.1641357
• H Acceptors: 10
• H Donor: 4
• LogD (pH = 5.5): -7.1012454
• LogD (pH = 7.4): -7.4543705
• Log P: -6.163281
• Molar Refractivity: 113.5839 cm^3
• Polarizability: 41.386707 Å^3
• Polar Surface Area: 213.5 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02150759

Free Acid
White crystalline powder
CDP-Choline is an essential coenzyme in the biosynthesis of lecithin. This is a highly purified preparation of CDP-Choline but is less stable than the monosodium salt.