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92160-98-0 | Quinoline, 2-(1H-purin-6-ylthio)-
CAS No: 92160-98-0 Catalog No: AG006HBC MDL No:
Product Description
Catalog Number:
AG006HBC
Chemical Name:
Quinoline, 2-(1H-purin-6-ylthio)-
CAS Number:
92160-98-0
Molecular Formula:
C14H9N5S
Molecular Weight:
279.3198
IUPAC Name:
2-(7H-purin-6-ylsulfanyl)quinoline
InChI:
InChI=1S/C14H9N5S/c1-2-4-10-9(3-1)5-6-11(19-10)20-14-12-13(16-7-15-12)17-8-18-14/h1-8H,(H,15,16,17,18)
InChI Key:
MCUIPKFCAPKZJU-UHFFFAOYSA-N
SMILES:
c1ccc2c(c1)nc(cc2)Sc1[nH]cnc2c1ncn2
Properties
Complexity:
342
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.058g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.321g/mol
Monoisotopic Mass:
279.058g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
92.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
Literature
| Title | Journal |
|---|---|
| Antimycobacterial agents. 1. Thio analogues of purine. | Journal of medicinal chemistry 20040101 |
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