Atrazine Glutathione Conjugate
Thuốc Gốc
Small Molecule
CTHH: C18H30N8O6S
PTK: 486.546
Nhận Dạng Quốc Tế & Đặc Tính Hóa Học
Công thức hóa học
Phân tử khối
486.546
Monoisotopic mass
486.200901422
InChI
InChI=1S/C18H30N8O6S/c1-4-20-16-24-17(22-9(2)3)26-18(25-16)33-8-11(14(30)21-7-13(28)29)23-12(27)6-5-10(19)15(31)32/h9-11H,4-8,19H2,1-3H3,(H,21,30)(H,23,27)(H,28,29)(H,31,32)(H2,20,22,24,25,26)/t10-,11+/m0/s1
InChI Key
InChIKey=WDLCRTLULMGVMR-WDEREUQCSA-N
IUPAC Name
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-{[4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
Traditional IUPAC Name
(2S)-2-amino-4-{[(1S)-1-(carboxymethylcarbamoyl)-2-{[4-(ethylamino)-6-(isopropylamino)-1,3,5-triazin-2-yl]sulfanyl}ethyl]carbamoyl}butanoic acid
SMILES
CCNC1=NC(NC(C)C)=NC(SC[C@@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)=N1
Độ hòa tan
1.89e-01 g/l
logP
-6
logS
-3.4
pKa (strongest acidic)
-7.9
pKa (Strongest Basic)
9.31
PSA
221.55 Å2
Refractivity
124.3 m3·mol-1
Polarizability
48.94 Å3
Rotatable Bond Count
15
H Bond Acceptor Count
12
H Bond Donor Count
7
Physiological Charge
-1
Number of Rings
1
Bioavailability
0
Tài Liệu Tham Khảo Thêm
drugbank
PubChem Compound
PubChem Substance
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