4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE
Thuốc Gốc
Small Molecule
CTHH: C17H23NO11S
PTK: 449.43
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C17H23NO11S
Phân tử khối
449.43
Monoisotopic mass
449.099181273
InChI
InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1
InChI Key
InChIKey=HQYVHBCTLFPWRQ-ZMFOIVQCSA-N
IUPAC Name
(2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}methyl)oxane-3,4,5-triol
Traditional IUPAC Name
(2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}methyl)oxane-3,4,5-triol
SMILES
O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](OC3=CC=C(C=C3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Độ hòa tan
1.40e+01 g/l
logP
-1.3
logS
-1.5
pKa (strongest acidic)
12.04
pKa (Strongest Basic)
-3.5
PSA
194.89 Å2
Refractivity
100.28 m3·mol-1
Polarizability
42.13 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
11
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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