Imidazole-Derived Cellobiose
Thuốc Gốc
Small Molecule
CTHH: C14H22N2O9
PTK: 362.3325
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
362.3325
Monoisotopic mass
362.132530312
InChI
InChI=1S/C14H22N2O9/c17-3-5-12(9(21)10(22)13-15-1-2-16(5)13)25-14-11(23)8(20)7(19)6(4-18)24-14/h1-2,5-12,14,17-23H,3-4H2/t5-,6-,7-,8+,9+,10+,11-,12+,14-/m0/s1
InChI Key
InChIKey=CSXOUJBOYXGFCL-QECVZKADSA-N
IUPAC Name
(2R,3S,4R,5R,6S)-2-{[(5S,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional IUPAC Name
(2R,3S,4R,5R,6S)-2-{[(5S,6R,7R,8S)-7,8-dihydroxy-5-(hydroxymethyl)-5H,6H,7H,8H-imidazo[1,2-a]pyridin-6-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](O)C3=NC=CN3[C@H]2CO)[C@@H](O)[C@H](O)[C@H]1O
Độ hòa tan
3.86e+01 g/l
logP
-4.2
logS
-0.97
pKa (strongest acidic)
11.98
pKa (Strongest Basic)
5.56
PSA
177.89 Å2
Refractivity
78.13 m3·mol-1
Polarizability
34.12 Å3
Rotatable Bond Count
4
H Bond Acceptor Count
10
H Bond Donor Count
7
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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