[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2,3-bis(tetradecanoyloxy)propoxy]phosphinic acid potassium

• ChemBase ID: 133837
• Molecular Formular: C40H73KN3O15P2
• Molecular Mass: 937.064542
• Monoisotopic Mass: 936.41539859
• SMILES: CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1ccc(nc1=O)N)O)O)OC(=O)CCCCCCCCCCCCC.[K]
• Canonical SMILES: CCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O.[K]
• InChI: InChI=1S/C40H73N3O15P2.K/c1-3-5-7-9-11-13-15-17-19-21-23-25-35(44)53-29-32(56-36(45)26-24-22-20-18-16-14-12-10-8-6-4-2)30-54-59(49,50)58-60(51,52)55-31-33-37(46)38(47)39(57-33)43-28-27-34(41)42-40(43)48;/h27-28,32-33,37-39,46-47H,3-26,29-31H2,1-2H3,(H,49,50)(H,51,52)(H2,41,42,48)
• InChIKey: WQSIYSATLLMSEO-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}(hydroxy)phosphoryl)oxy][2,3-bis(tetradecanoyloxy)propoxy]phosphinic acid potassium
• IUPAC Traditional name: {[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2,3-bis(tetradecanoyloxy)propoxy)phosphinic acid potassium
• Synonyms: 1,2-Dimyristoyl-sn-glycero-3-diphosphocytidine; 1,2-Dimyristoyl-sn-glycerol-3-(5′-diphosphocytidine) potassium salt

Database IDs

• CAS Number: 138879-82-0
• MDL Number: MFCD00133210
• PubChem SID: 24892785; 162228114
• PubChem CID: 16219138

CALCULATED PROPERTIES

• Acid pKa: 1.863399
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 3.417856
• LogD (pH = 7.4): 3.0332642
• Log P: 7.7784753
• Molar Refractivity: 221.8065 cm^3
• Polarizability: 89.058685 Å^3
• Polar Surface Area: 263.27 Å^2
• Rotatable Bonds: 38
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~90%