N-[4-Hydroxymethyl-Cyclohexan-6-Yl-1,2,3-Triol]-4,6-Dideoxy-4-Aminoglucopyranoside
Thuốc Gốc
Small Molecule
CTHH: C13H23NO8
PTK: 321.3236
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
321.3236
Monoisotopic mass
321.142366717
InChI
InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8+,9+,10+,11-,12-,13-/m0/s1
InChI Key
InChIKey=RBZIIHWPZWOIDU-IJZUXERNSA-N
IUPAC Name
(2S,3S,4R,5R,6S)-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxane-2,3,4-triol
Traditional IUPAC Name
(2S,3S,4R,5R,6S)-6-methyl-5-{[(1R,4R,5S,6R)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}oxane-2,3,4-triol
SMILES
C[C@@H]1O[C@H](O)[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
1.68e+02 g/l
logP
-4.1
logS
-0.28
pKa (strongest acidic)
11.31
pKa (Strongest Basic)
6.73
PSA
162.87 Å2
Refractivity
72.78 m3·mol-1
Polarizability
31.06 Å3
Rotatable Bond Count
3
H Bond Acceptor Count
9
H Bond Donor Count
8
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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