Pyrithiamine Pyrophosphate
Thuốc Gốc
Small Molecule
CTHH: C14H21N4O7P2
PTK: 419.2867
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H21N4O7P2
Phân tử khối
419.2867
Monoisotopic mass
419.08854707
InChI
InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
InChI Key
InChIKey=ZHKSTKOYQKNDSJ-UHFFFAOYSA-O
IUPAC Name
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridin-1-ium
Traditional IUPAC Name
1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridin-1-ium
SMILES
CC1=NC=C(C[N+]2=CC=CC(CCO[P@](O)(=O)OP(O)(O)=O)=C2C)C(N)=N1
Độ hòa tan
6.11e-01 g/l
logP
-6.7
logS
-2.9
pKa (strongest acidic)
1.78
pKa (Strongest Basic)
5.54
PSA
168.97 Å2
Refractivity
99.13 m3·mol-1
Polarizability
37.42 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
8
H Bond Donor Count
4
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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