Tìm theo
Thiamin Phosphate
Thuốc Gốc
Small Molecule
CAS: 532-40-1
CTHH: C12H17N4O4PS
PTK: 344.327
Thiamine dihydrogen phosphate ester. The monophosphate ester of thiamine. Synonyms: monophosphothiamine; vitamin B1 monophosphate. [PubChem]
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H17N4O4PS
Phân tử khối
344.327
Monoisotopic mass
344.070812254
InChI
InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)
InChI Key
InChIKey=HZSAJDVWZRBGIF-UHFFFAOYSA-N
IUPAC Name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-(hydrogen phosphonatooxy)ethyl]-4-methyl-1,3-thiazol-3-ium
Traditional IUPAC Name
thiamin phosphate
SMILES
CC1=C(CCO[P@](O)([O-])=O)SC=[N+]1CC1=CN=C(C)N=C1N
Độ hòa tan
8.90e-02 g/l
logP
-5.7
logS
-3.6
pKa (strongest acidic)
1.66
pKa (Strongest Basic)
5.51
PSA
125.27 Å2
Refractivity
83.15 m3·mol-1
Polarizability
32.05 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
6
H Bond Donor Count
2
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB03416
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=3382778
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46508670
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C01081
ChemSpider
http://www.chemspider.com/Chemical-Structure.2627905.html
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