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3152-52-1 molecular structure
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[({[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

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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
3152-52-1
MDL Number
MFCD00171275
PubChem SID
162226482
PubChem CID
4149949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C3263 external link Add to cart Please log in.
Data Source Data ID
PubChem 4149949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.863399  H Acceptors 12 
H Donor 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 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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