Deoxy-2-Fluoro-B-D-Cellotrioside
Thuốc Gốc
Small Molecule
CTHH: C18H30FO15
PTK: 505.4202
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
505.4202
Monoisotopic mass
505.156873495
InChI
InChI=1S/C18H30FO15/c19-7-9(24)14(5(2-21)30-16(7)29)33-18-13(28)11(26)15(6(3-22)32-18)34-17-12(27)10(25)8(23)4(1-20)31-17/h4-18,20-28H,1-3H2/q-1/t4-,5-,6-,7-,8-,9-,10+,11-,12-,13-,14-,15-,16-,17+,18+/m1/s1
InChI Key
InChIKey=HJNVNMBOOGFLMI-KLPSKQSZSA-N
IUPAC Name
(2R,3R,4S,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-fluoro-4-hydroxy-6-(hydroxymethyl)oxan-2-olate
Traditional IUPAC Name
FCT
SMILES
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](F)[C@H]([O-])O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Độ hòa tan
3.60e+02 g/l
logP
-5.6
logS
-0.16
pKa (strongest acidic)
10.98
pKa (Strongest Basic)
-3
PSA
251.28 Å2
Refractivity
109.61 m3·mol-1
Polarizability
45.94 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
15
H Bond Donor Count
9
Physiological Charge
0
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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