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3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphonato}oxy)ethyl]-1,3-thiazol-3-ium hydrate
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ChemBase ID:
153766
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Molecular Formular:
C28H55N2O8PS
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Molecular Mass:
610.783661
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Monoisotopic Mass:
610.34167436
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SMILES and InChIs
SMILES:
CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[n+]1ccsc1)OC.O
Canonical SMILES:
CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)(OCC[n+]1ccsc1)[O-])OC.O
InChI:
InChI=1S/C28H53N2O7PS.H2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30;/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33);1H2
InChIKey:
QVRNNMBNYYSVGY-UHFFFAOYSA-N
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Cite this record
CBID:153766 http://www.chembase.cn/molecule-153766.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphonato}oxy)ethyl]-1,3-thiazol-3-ium hydrate
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IUPAC Traditional name
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3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphonato}oxy)ethyl]-1,3-thiazol-3-ium hydrate
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Synonyms
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(±)-[3-(N-Octadecylcarbamoyloxy)-2-methoxy]propyl 2-thiazolioethyl phosphate hydrate
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CV-3988 hydrate
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.8607527
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.1923907
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LogD (pH = 7.4)
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3.1910145
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Log P
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4.367396
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Molar Refractivity
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154.7224 cm3
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Polarizability
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62.062176 Å3
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Polar Surface Area
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110.03 Å2
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Rotatable Bonds
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28
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
C7238
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Biochem/physiol Actions Competitive PAF receptor antagonist. Inhibits PAF-induced human platelet aggregation (3-30 μM) and bronchoconstriction in the guinea pig. |
PATENTS
PATENTS
PubChem Patent
Google Patent