2,4-DINITROPHENYL 2-DEOXY-2-FLUORO-BETA-D-MANNOPYRANOSIDE
Thuốc Gốc
Small Molecule
CTHH: C12H13FN2O9
PTK: 348.238
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C12H13FN2O9
Phân tử khối
348.238
Monoisotopic mass
348.060508229
InChI
InChI=1S/C12H13FN2O9/c13-9-11(18)10(17)8(4-16)24-12(9)23-7-2-1-5(14(19)20)3-6(7)15(21)22/h1-3,8-12,16-18H,4H2/t8-,9+,10-,11-,12-/m1/s1
InChI Key
InChIKey=UFSBFVZQJZMIOU-IYKVGLELSA-N
IUPAC Name
(2R,3S,4S,5S,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
Traditional IUPAC Name
(2R,3S,4S,5S,6S)-6-(2,4-dinitrophenoxy)-5-fluoro-2-(hydroxymethyl)oxane-3,4-diol
SMILES
[H][C@]1(CO)O[C@@]([H])(OC2=C(C=C(C=C2)[N+]([O-])=O)[N+]([O-])=O)[C@@]([H])(F)[C@@]([H])(O)[C@]1([H])O
Độ hòa tan
1.48e+00 g/l
logP
0.17
logS
-2.4
pKa (strongest acidic)
12.53
pKa (Strongest Basic)
-3
PSA
170.79 Å2
Refractivity
73.14 m3·mol-1
Polarizability
28.83 Å3
Rotatable Bond Count
5
H Bond Acceptor Count
9
H Bond Donor Count
3
Physiological Charge
0
Number of Rings
2
Bioavailability
1
Rule of Five
true
Ghose Filter
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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