1-{[(1E)-(3-HYDROXY-2-METHYL-5-{[(TRIHYDROXY-LAMBDA^5^-PHOSPHANYL)OXY]METHYL}PYRIDIN-4-YL)METHYLIDEN
Thuốc Gốc
Small Molecule
CTHH: C19H33N2O6P
PTK: 416.4489
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H33N2O6P
Phân tử khối
416.4489
Monoisotopic mass
416.20762331
InChI
InChI=1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23-26,28H,3-10,12,14H2,1-2H3/b20-13+
InChI Key
InChIKey=VERCTSZYCODNLU-DEDYPNTBSA-N
IUPAC Name
hydroxy({5-hydroxy-6-methyl-4-[(1E)-[(2-oxoundecyl)imino]methyl]pyridin-3-yl}methoxy)phosphonous acid
Traditional IUPAC Name
hydroxy({5-hydroxy-6-methyl-4-[(1E)-[(2-oxoundecyl)imino]methyl]pyridin-3-yl}methoxy)phosphonous acid
SMILES
CCCCCCCCCC(=O)C\N=C\C1=C(COP(O)(O)O)C=NC(C)=C1O
Độ hòa tan
1.44e-02 g/l
logP
2.49
logS
-4.5
pKa (strongest acidic)
8.4
pKa (Strongest Basic)
5.57
PSA
132.47 Å2
Refractivity
109.78 m3·mol-1
Polarizability
45.2 Å3
Rotatable Bond Count
14
H Bond Acceptor Count
8
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
1
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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