-
[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid
-
ChemBase ID:
132205
-
Molecular Formular:
C44H81N3O15P2
-
Molecular Mass:
954.072562
-
Monoisotopic Mass:
953.51429217
-
SMILES and InChIs
SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n1ccc(nc1=O)N)O)O)OC(=O)CCCCCCCCCCCCCCC
Canonical SMILES:
CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OP(=O)(OCC1OC(C(C1O)O)n1ccc(nc1=O)N)O)O
InChI:
InChI=1S/C44H81N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39(48)57-33-36(60-40(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)34-58-63(53,54)62-64(55,56)59-35-37-41(50)42(51)43(61-37)47-32-31-38(45)46-44(47)52/h31-32,36-37,41-43,50-51H,3-30,33-35H2,1-2H3,(H,53,54)(H,55,56)(H2,45,46,52)
InChIKey:
ITYHVANGBZMQML-UHFFFAOYSA-N
-
Cite this record
CBID:132205 http://www.chembase.cn/molecule-132205.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
[({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy][2,3-bis(hexadecanoyloxy)propoxy]phosphinic acid
|
|
|
IUPAC Traditional name
|
{[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(2,3-bis(hexadecanoyloxy)propoxy)phosphinic acid
|
|
|
Synonyms
|
1,2-Dihexadecanoyl-sn-glycero-3-diphosphocytidine
|
1,2-Dipalmitoyl-sn-glycerol-3-(5′-diphosphocytidine) potassium salt
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
1.863399
|
H Acceptors
|
12
|
H Donor
|
5
|
LogD (pH = 5.5)
|
5.1961308
|
LogD (pH = 7.4)
|
4.8115387
|
Log P
|
9.556749
|
Molar Refractivity
|
240.2105 cm3
|
Polarizability
|
96.36712 Å3
|
Polar Surface Area
|
263.27 Å2
|
Rotatable Bonds
|
42
|
Lipinski's Rule of Five
|
false
|
PATENTS
PATENTS
PubChem Patent
Google Patent