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117011-71-9 | 9H-Purin-6-amine, 9-(4-chloro-1,2-butadien-1-yl)-
CAS No: 117011-71-9 Catalog No: AG000DJS MDL No:
Product Description
Catalog Number:
AG000DJS
Chemical Name:
9H-Purin-6-amine, 9-(4-chloro-1,2-butadien-1-yl)-
CAS Number:
117011-71-9
Molecular Formula:
C9H8ClN5
Molecular Weight:
221.6463
IUPAC Name:
[9-(4-chlorobut-2-enylidene)purin-9-ium-6-yl]azanide
InChI:
InChI=1S/C9H8ClN5/c10-3-1-2-4-15-6-14-7-8(11)12-5-13-9(7)15/h1-2,4-6H,3H2,(H-,11,12,13)
InChI Key:
GDJCTUIDPUXEQG-UHFFFAOYSA-N
SMILES:
ClCC=C=Cn1cnc2c1ncnc2N
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.047g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
221.648g/mol
Monoisotopic Mass:
221.047g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
42.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
0
Literature
| Title | Journal |
|---|---|
| Adenallene and cytallene: acyclic-nucleoside analogues that inhibit replication and cytopathic effect of human immunodeficiency virus in vitro. | Proceedings of the National Academy of Sciences of the United States of America 19880801 |
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