Vitamin B6 Complexed with 2-Amino-Pentanoic Acid
Thuốc Gốc
Small Molecule
CTHH: C13H21N2O7P
PTK: 348.2888
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C13H21N2O7P
Phân tử khối
348.2888
Monoisotopic mass
348.108637548
InChI
InChI=1S/C13H21N2O7P/c1-3-4-11(13(17)18)15-6-10-9(7-22-23(19,20)21)5-14-8(2)12(10)16/h5,11,15-16H,3-4,6-7H2,1-2H3,(H,17,18)(H2,19,20,21)/t11-/m0/s1
InChI Key
InChIKey=YYAMSLLSQINIQO-NSHDSACASA-N
IUPAC Name
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
Traditional IUPAC Name
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]pentanoic acid
SMILES
CCC[C@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)C(O)=O
Độ hòa tan
1.00e+00 g/l
logP
-3.2
logS
-2.5
pKa (strongest acidic)
1.14
pKa (Strongest Basic)
10.08
PSA
149.21 Å2
Refractivity
81.11 m3·mol-1
Polarizability
33.03 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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