4-(2-Amino-Ethoxy)-2-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-but-3-Enoi
Thuốc Gốc
Small Molecule
CTHH: C14H22N3O8P
PTK: 391.3135
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H22N3O8P
Phân tử khối
391.3135
Monoisotopic mass
391.114451207
InChI
InChI=1S/C14H22N3O8P/c1-9-13(18)11(10(6-16-9)8-25-26(21,22)23)7-17-12(14(19)20)2-4-24-5-3-15/h2,4,6,12,17-18H,3,5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/b4-2+/t12-/m1/s1
InChI Key
InChIKey=ZYLUFTNLRAGXLR-FXMSTWTQSA-N
IUPAC Name
(2R,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid
Traditional IUPAC Name
(2R,3E)-4-(2-aminoethoxy)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]but-3-enoic acid
SMILES
NCCO\C=C\[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O
Độ hòa tan
4.36e-01 g/l
logP
-8.1
logS
-3
pKa (strongest acidic)
1.08
pKa (Strongest Basic)
9.6
PSA
184.46 Å2
Refractivity
91.08 m3·mol-1
Polarizability
36.62 Å3
Rotatable Bond Count
11
H Bond Acceptor Count
10
H Bond Donor Count
6
Physiological Charge
-1
Number of Rings
1
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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