2',4'-Dinitrophenyl-2deoxy-2-Fluro-B-D-Cellobioside
Thuốc Gốc
Small Molecule
CTHH: C18H23FN2O14
PTK: 510.3786
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C18H23FN2O14
Phân tử khối
510.3786
Monoisotopic mass
510.113331659
InChI
InChI=1S/C18H23FN2O14/c19-11-13(25)16(35-18-15(27)14(26)12(24)9(4-22)33-18)10(5-23)34-17(11)32-8-2-1-6(20(28)29)3-7(8)21(30)31/h1-3,9-18,22-27H,4-5H2/t9-,10-,11+,12-,13+,14+,15-,16+,17+,18-/m0/s1
InChI Key
InChIKey=WFVCNOHOODVBQK-XXGQGYBTSA-N
IUPAC Name
(2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional IUPAC Name
(2S,3S,4R,5R,6S)-2-{[(2S,3S,4S,5R,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](F)[C@H](OC3=CC=C(C=C3[N+]([O-])=O)[N+]([O-])=O)O[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
5.50e+00 g/l
logP
-1.6
logS
-2
pKa (strongest acidic)
12.08
pKa (Strongest Basic)
-3
PSA
249.94 Å2
Refractivity
105.55 m3·mol-1
Polarizability
44.02 Å3
Rotatable Bond Count
8
H Bond Acceptor Count
14
H Bond Donor Count
6
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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