6'-Methyl-Thiamin Diphosphate
Thuốc Gốc
Small Molecule
CTHH: C13H20N4O7P2S
PTK: 438.333
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
438.333
Monoisotopic mass
438.052792728
InChI
InChI=1S/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)
InChI Key
InChIKey=XTYXJYCWAJSHCY-UHFFFAOYSA-N
IUPAC Name
3-[(4-amino-2,6-dimethylpyrimidin-5-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Traditional IUPAC Name
3-[(4-amino-2,6-dimethylpyrimidin-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=C(C)N=C(C)N=C1N
Độ hòa tan
2.59e-01 g/l
logP
-6.1
logS
-3.3
pKa (strongest acidic)
1.78
pKa (Strongest Basic)
6.3
PSA
171.8 Å2
Refractivity
98.62 m3·mol-1
Polarizability
37.85 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
PubChem Compound
PubChem Substance
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