(1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTH
Thuốc Gốc
Small Molecule
CTHH: C15H21NO8S2
PTK: 407.459
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C15H21NO8S2
Phân tử khối
407.459
Monoisotopic mass
407.070858033
InChI
InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1
InChI Key
InChIKey=LZDZCEOFJWRJIA-GGASBGQWSA-N
IUPAC Name
{[(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxy}sulfonic acid
Traditional IUPAC Name
[(Z)-(2-phenyl-1-{[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl}ethylidene)amino]oxysulfonic acid
SMILES
OC[C@H]1C[C@@H](S\C(=N/OS(O)(=O)=O)CC2=CC=CC=C2)[C@H](O)[C@@H](O)[C@@H]1O
Độ hòa tan
1.90e+00 g/l
logP
-2
logS
-2.3
pKa (strongest acidic)
-3.4
pKa (Strongest Basic)
0.072
PSA
156.88 Å2
Refractivity
93.82 m3·mol-1
Polarizability
38.02 Å3
Rotatable Bond Count
7
H Bond Acceptor Count
8
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
2
Bioavailability
1
Rule of Five
true
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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