N-Pyridoxyl-1-Amino-Cyclopropanecarboxylic Acid-5-Monophosphate
Thuốc Gốc
Small Molecule
CTHH: C12H17N2O7P
PTK: 332.2463
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H17N2O7P
Phân tử khối
332.2463
Monoisotopic mass
332.07733742
InChI
InChI=1S/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)
InChI Key
InChIKey=ZMHRUAWWUAOOQN-UHFFFAOYSA-N
IUPAC Name
1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid
Traditional IUPAC Name
1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopropane-1-carboxylic acid
SMILES
CC1=NC=C(COP(O)(O)=O)C(CNC2(CC2)C(O)=O)=C1O
Độ hòa tan
2.09e+00 g/l
logP
-4.2
logS
-2.2
pKa (strongest acidic)
0.97
pKa (Strongest Basic)
9.55
PSA
149.21 Å2
Refractivity
74.75 m3·mol-1
Polarizability
30.04 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
-2
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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