2-(Beta-D-Glucopyranosyl)-5-Methyl-1,3,4-Oxadiazole
Thuốc Gốc
Small Molecule
CTHH: C9H14N2O6
PTK: 246.2173
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C9H14N2O6
Phân tử khối
246.2173
Monoisotopic mass
246.08518619
InChI
InChI=1S/C9H14N2O6/c1-3-10-11-9(16-3)8-7(15)6(14)5(13)4(2-12)17-8/h4-8,12-15H,2H2,1H3/t4-,5-,6+,7-,8-/m0/s1
InChI Key
InChIKey=HCSFWJQLIPWUFZ-RLMOJYMMSA-N
IUPAC Name
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
Traditional IUPAC Name
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-(5-methyl-1,3,4-oxadiazol-2-yl)oxane-3,4,5-triol
SMILES
CC1=NN=C(O1)[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
Độ hòa tan
4.87e+01 g/l
logP
-3.5
logS
-0.7
pKa (strongest acidic)
12.4
pKa (Strongest Basic)
-1.7
PSA
129.07 Å2
Refractivity
53.94 m3·mol-1
Polarizability
23.34 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
7
H Bond Donor Count
4
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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