Tìm theo
Glutathione S-(2,4 Dinitrobenzene)
Thuốc Gốc
Small Molecule
CAS: 26289-39-4
CTHH: C16H19N5O10S
PTK: 473.415
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
C16H19N5O10S
Phân tử khối
473.415
Monoisotopic mass
473.085262543
InChI
InChI=1S/C16H19N5O10S/c17-9(16(26)27)2-4-13(22)19-10(15(25)18-6-14(23)24)7-32-12-3-1-8(20(28)29)5-11(12)21(30)31/h1,3,5,9-10H,2,4,6-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t9-,10+/m0/s1
InChI Key
InChIKey=FXEUKVKGTKDDIQ-VHSXEESVSA-N
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-[(2,4-dinitrophenyl)sulfanyl]ethyl]carbamoyl}butanoic acid
SMILES
N[C@@H](CCC(=O)N[C@H](CSC1=CC=C(C=C1[N+]([O-])=O)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
Độ hòa tan
3.19e-02 g/l
logP
-3.3
logS
-4.2
pKa (strongest acidic)
1.6
pKa (Strongest Basic)
9.31
PSA
250.46 Å2
Refractivity
108.34 m3·mol-1
Polarizability
43.28 Å3
Rotatable Bond Count
13
H Bond Acceptor Count
11
H Bond Donor Count
5
Physiological Charge
-1
Number of Rings
1
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
http://www.drugbank.ca/drugs/DB02458
PubChem Compound
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=25322935
PubChem Substance
http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?sid=46504887
KEGG Compound
http://www.genome.jp/dbget-bin/www_bget?cpd:C11175
ChemSpider
http://www.chemspider.com/Chemical-Structure.246412.html
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