{1-[(3-Hydroxy-Methyl-5-Phosphonooxy-Methyl-Pyridin-4-Ylmethyl)-Amino]-Ethyl}-Phosphonic Acid
Thuốc Gốc
Small Molecule
CTHH: C10H18N2O8P2
PTK: 356.206
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C10H18N2O8P2
Phân tử khối
356.206
Monoisotopic mass
356.053838586
InChI
InChI=1S/C10H18N2O8P2/c1-6-10(13)9(4-12-7(2)21(14,15)16)8(3-11-6)5-20-22(17,18)19/h3,7,12-13H,4-5H2,1-2H3,(H2,14,15,16)(H2,17,18,19)/t7-/m0/s1
InChI Key
InChIKey=WHDCJKAOZPBUAY-ZETCQYMHSA-N
IUPAC Name
[(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl]phosphonic acid
Traditional IUPAC Name
(1S)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethylphosphonic acid
SMILES
C[C@@H](NCC1=C(O)C(C)=NC=C1COP(O)(O)=O)P(O)(O)=O
Độ hòa tan
3.98e+00 g/l
logP
-4.9
logS
-1.9
pKa (strongest acidic)
-0.6
pKa (Strongest Basic)
8.79
PSA
169.44 Å2
Refractivity
76.74 m3·mol-1
Polarizability
30.62 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
9
H Bond Donor Count
6
Physiological Charge
-3
Number of Rings
1
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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