N-[O-Phosphono-Pyridoxyl]-Isoleucine
Thuốc Gốc
Small Molecule
CTHH: C14H23N2O7P
PTK: 362.3154
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C14H23N2O7P
Phân tử khối
362.3154
Monoisotopic mass
362.124287612
InChI
InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m1/s1
InChI Key
InChIKey=GZZDWFDWHXPWJK-PELKAZGASA-N
IUPAC Name
(2S,3R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-3-methylpentanoic acid
Traditional IUPAC Name
(2S,3R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-3-methylpentanoic acid
SMILES
CC[C@@H](C)[C@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O
Độ hòa tan
6.91e-01 g/l
logP
-2.8
logS
-2.7
pKa (strongest acidic)
1.19
pKa (Strongest Basic)
10.25
PSA
149.21 Å2
Refractivity
85.59 m3·mol-1
Polarizability
34.72 Å3
Rotatable Bond Count
9
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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