4'-Nitrophenyl-3i-Thiolaminaritrioside
Thuốc Gốc
Small Molecule
CTHH: C24H35NO17S
PTK: 641.596
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C24H35NO17S
Phân tử khối
641.596
Monoisotopic mass
641.162569389
InChI
InChI=1S/C24H35NO17S/c26-5-10-13(29)16(32)17(33)24(41-10)43-21-15(31)12(7-28)40-23(19(21)35)42-20-14(30)11(6-27)39-22(18(20)34)38-9-3-1-8(2-4-9)25(36)37/h1-4,10-24,26-35H,5-7H2/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19+,20+,21-,22+,23-,24+/m1/s1
InChI Key
InChIKey=VWNONHZCCMYIGR-PQRLTTHHSA-N
IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional IUPAC Name
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4R,5S,6S)-2-{[(2S,3S,4S,5S,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]sulfanyl}-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES
OC[C@H]1O[C@@H](S[C@@H]2[C@@H](O)[C@H](CO)O[C@H](O[C@H]3[C@@H](O)[C@H](CO)O[C@H](OC4=CC=C(C=C4)[N+]([O-])=O)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
Độ hòa tan
4.83e+01 g/l
logP
-3.9
logS
-1.1
pKa (strongest acidic)
11.97
pKa (Strongest Basic)
-3
PSA
294.27 Å2
Refractivity
138.69 m3·mol-1
Polarizability
59.48 Å3
Rotatable Bond Count
10
H Bond Acceptor Count
17
H Bond Donor Count
10
Physiological Charge
0
Number of Rings
4
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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