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85703-73-7(anhydrous) molecular structure
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3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphonato}oxy)ethyl]-1,3-thiazol-3-ium hydrate

ChemBase ID: 153766
Molecular Formular: C28H55N2O8PS
Molecular Mass: 610.783661
Monoisotopic Mass: 610.34167436
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

Cite this record

CBID:153766 http://www.chembase.cn/molecule-153766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphonato}oxy)ethyl]-1,3-thiazol-3-ium hydrate
IUPAC Traditional name
3-[2-({2-methoxy-3-[(octadecylcarbamoyl)oxy]propyl phosphonato}oxy)ethyl]-1,3-thiazol-3-ium hydrate
Synonyms
(±)-[3-(N-Octadecylcarbamoyloxy)-2-methoxy]propyl 2-thiazolioethyl phosphate hydrate
CV-3988 hydrate
CAS Number
85703-73-7(anhydrous)
MDL Number
MFCD19053159
PubChem SID
162247905
24278829
PubChem CID
71311725

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C7238 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8607527  H Acceptors
H Donor LogD (pH = 5.5) 3.1923907 
LogD (pH = 7.4) 3.1910145  Log P 4.367396 
Molar Refractivity 154.7224 cm3 Polarizability 62.062176 Å3
Polar Surface Area 110.03 Å2 Rotatable Bonds 28 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: ≥10 mg/mL expand Show data source
ethanol: ≥10 mg/mL expand Show data source
Apperance
off-white powder expand Show data source
Storage Condition
desiccated expand Show data source
MSDS Link
Download expand Show data source
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
Gene Information
human ... PTAFR(5724) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C28H53N2O7PS · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C7238 external link
Biochem/physiol Actions
Competitive PAF receptor antagonist. Inhibits PAF-induced human platelet aggregation (3-30 μM) and bronchoconstriction in the guinea pig.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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