-
5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium chloride
-
ChemBase ID:
129846
-
Molecular Formular:
C12H19ClN4O7P2S
-
Molecular Mass:
460.767382
-
Monoisotopic Mass:
460.01382091
-
SMILES and InChIs
SMILES:
Cc1c(CCOP(=O)(O)OP(=O)(O)O)sc[n+]1Cc1cnc(C)[nH]c1=N.[Cl-]
Canonical SMILES:
Cc1ncc(c(=N)[nH]1)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O.[Cl-]
InChI:
InChI=1S/C12H18N4O7P2S.ClH/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);1H
InChIKey:
YXVCLPJQTZXJLH-UHFFFAOYSA-N
-
Cite this record
CBID:129846 http://www.chembase.cn/molecule-129846.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
5-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-3-[(6-imino-2-methyl-1,6-dihydropyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium chloride
|
|
|
IUPAC Traditional name
|
|
Synonyms
|
Thiamine diphosphate
|
Thiamine pyrophosphate
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
Chemspider ID
|
|
MeSH Name
|
|
Unique Ingredient Identifier
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
1.7511264
|
H Acceptors
|
8
|
H Donor
|
5
|
LogD (pH = 5.5)
|
-9.096432
|
LogD (pH = 7.4)
|
-8.384536
|
Log P
|
-8.183749
|
Molar Refractivity
|
103.9225 cm3
|
Polarizability
|
36.263783 Å3
|
Polar Surface Area
|
165.41 Å2
|
Rotatable Bonds
|
8
|
Lipinski's Rule of Five
|
true
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent