N-Pyridoxyl-7-Keto-8-Aminopelargonic Acid-5'-Monophosphate
Thuốc Gốc
Small Molecule
CTHH: C17H27N2O8P
PTK: 418.3786
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H27N2O8P
Phân tử khối
418.3786
Monoisotopic mass
418.150502362
InChI
InChI=1S/C17H27N2O8P/c1-11(15(20)6-4-3-5-7-16(21)22)19-9-14-13(10-27-28(24,25)26)8-18-12(2)17(14)23/h8,11,19,23H,3-7,9-10H2,1-2H3,(H,21,22)(H2,24,25,26)/t11-/m1/s1
InChI Key
InChIKey=YXEXNGWPUWJMIT-LLVKDONJSA-N
IUPAC Name
(8R)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid
Traditional IUPAC Name
(8R)-8-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-7-oxononanoic acid
SMILES
C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(=O)CCCCCC(O)=O
Độ hòa tan
2.39e-01 g/l
logP
-0.75
logS
-3.2
pKa (strongest acidic)
1.74
pKa (Strongest Basic)
7.99
PSA
166.28 Å2
Refractivity
100.24 m3·mol-1
Polarizability
41.3 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
9
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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