N-Pyridoxyl-2-Methylalanine-5-Phosphate
Thuốc Gốc
Small Molecule
CTHH: C12H19N2O7P
PTK: 334.2622
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H19N2O7P
Phân tử khối
334.2622
Monoisotopic mass
334.092987484
InChI
InChI=1S/C12H19N2O7P/c1-7-10(15)9(5-14-12(2,3)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,5-6H2,1-3H3,(H,16,17)(H2,18,19,20)
InChI Key
InChIKey=NHGDGJKONAZETF-UHFFFAOYSA-N
IUPAC Name
2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid
Traditional IUPAC Name
2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-2-methylpropanoic acid
SMILES
CC1=NC=C(COP(O)(O)=O)C(CNC(C)(C)C(O)=O)=C1O
Độ hòa tan
9.92e-01 g/l
logP
-3.8
logS
-2.5
pKa (strongest acidic)
1.06
pKa (Strongest Basic)
9.94
PSA
149.21 Å2
Refractivity
76.7 m3·mol-1
Polarizability
30.75 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
1
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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