4-O-(4,6-Dideoxy-4-{[4,5,6-Trihydroxy-3-(Hydroxymethyl)Cyclohex-2-En-1-Yl]Amino}-Beta-D-Lyxo-Hexopyr
Thuốc Gốc
Small Molecule
CTHH: C19H33NO13
PTK: 483.4642
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C19H33NO13
Phân tử khối
483.4642
Monoisotopic mass
483.195190147
InChI
InChI=1S/C19H33NO13/c1-5-9(20-7-2-6(3-21)10(23)13(26)11(7)24)12(25)16(29)19(31-5)33-17-8(4-22)32-18(30)15(28)14(17)27/h2,5,7-30H,3-4H2,1H3/t5-,7-,8+,9+,10-,11-,12+,13+,14-,15-,16-,17-,18-,19+/m1/s1
InChI Key
InChIKey=SNMISNLUIRCRQE-BUJKQPHDSA-N
IUPAC Name
(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
Traditional IUPAC Name
(2R,3R,4R,5S,6S)-5-{[(2S,3R,4S,5R,6R)-3,4-dihydroxy-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
SMILES
C[C@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O
Độ hòa tan
1.59e+02 g/l
logP
-5.8
logS
-0.48
pKa (strongest acidic)
11.26
pKa (Strongest Basic)
7.03
PSA
242.02 Å2
Refractivity
105.19 m3·mol-1
Polarizability
46.72 Å3
Rotatable Bond Count
6
H Bond Acceptor Count
14
H Bond Donor Count
11
Physiological Charge
1
Number of Rings
3
Bioavailability
0
MDDR-Like Rule
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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