Tìm theo
Thiamin Diphosphate
Thuốc Gốc
Small Molecule
CAS: 154-87-0
CTHH: C12H18N4O7P2S
PTK: 424.306
The coenzyme form of Vitamin B1 present in many animal tissues. It is a required intermediate in the pyruvate dehydrogenase complex and the ketoglutarate dehydrogenase complex. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H18N4O7P2S
Phân tử khối
424.306
Monoisotopic mass
424.037142664
InChI
InChI=1S/C12H18N4O7P2S/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)
InChI Key
InChIKey=AYEKOFBPNLCAJY-UHFFFAOYSA-N
IUPAC Name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Traditional IUPAC Name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-(2-{[hydrogen phosphonatooxy(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
SMILES
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N
Độ hòa tan
3.72e-01 g/l
logP
-5.8
logS
-3.1
pKa (strongest acidic)
1.78
pKa (Strongest Basic)
5.53
PSA
171.8 Å2
Refractivity
94.02 m3·mol-1
Polarizability
35.85 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
8
H Bond Donor Count
3
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB01987
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=5431
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504577
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C00068
ChemSpider
http://www.chemspider.com/Chemical-Structure.5238.html
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