5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole
Thuốc Gốc
Small Molecule
CTHH: C12H12Cl2N2O4
PTK: 319.141
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
319.141
Monoisotopic mass
318.017412296
InChI
InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1
InChI Key
InChIKey=XHSQDZXAVJRBMX-DDHJBXDOSA-N
IUPAC Name
(2R,3R,4S,5R)-2-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Traditional IUPAC Name
(2R,3R,4S,5R)-2-(5,6-dichloro-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=CC(Cl)=C(Cl)C=C23)[C@]([H])(O)[C@]1([H])O
Độ hòa tan
2.59e+00 g/l
logP
0.91
logS
-2.1
pKa (strongest acidic)
12.46
pKa (Strongest Basic)
5.24
PSA
87.74 Å2
Refractivity
71.17 m3·mol-1
Polarizability
29.31 Å3
Rotatable Bond Count
2
H Bond Acceptor Count
5
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
3
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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