1'-Deazo-Thiamin Diphosphate
Thuốc Gốc
Small Molecule
CTHH: C13H19N3O7P2S
PTK: 423.318
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
423.318
Monoisotopic mass
423.041893691
InChI
InChI=1S/C13H19N3O7P2S/c1-9-3-4-11(13(14)15-9)7-16-8-26-12(10(16)2)5-6-22-25(20,21)23-24(17,18)19/h3-4,8H,5-7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
InChI Key
InChIKey=JHNXLHRDUXBCJW-UHFFFAOYSA-N
IUPAC Name
3-[(2-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Traditional IUPAC Name
3-[(2-amino-6-methylpyridin-3-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=CC=C(C)N=C1N
Độ hòa tan
1.57e-01 g/l
logP
-5.6
logS
-3.5
pKa (strongest acidic)
1.78
pKa (Strongest Basic)
6.98
PSA
158.91 Å2
Refractivity
95.17 m3·mol-1
Polarizability
36.48 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
7
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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