8JN

1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione

Created: 2017-02-08
Last modified:  2017-07-26

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count2
Bond Count60
Aromatic Bond Count5
2D diagram of 8JN
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Chemical Component Summary

Name1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
Systematic Name (OpenEye OEToolkits)1-butyl-3-[(~{E})-3-oxidanylprop-1-enyl]-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
FormulaC21 H28 N4 O3
Molecular Weight384.472
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCN1C(=O)N(C=CCO)c2nc([nH]c2C1=O)C34C[CH]5C[CH](CC3C5)C4
SMILESOpenEye OEToolkits2.0.6CCCCN1C(=O)c2c(nc([nH]2)C34CC5CC(C3)CC4C5)N(C1=O)C=CCO
Canonical SMILESCACTVS3.385 CCCCN1C(=O)N(/C=C/CO)c2nc([nH]c2C1=O)C34C[C@H]5C[C@H](CC3C5)C4
Canonical SMILESOpenEye OEToolkits2.0.6 CCCCN1C(=O)c2c(nc([nH]2)C34C[C@@H]5C[C@H](C3)CC4C5)N(C1=O)/C=C/CO
InChIInChI1.03 InChI=1S/C21H28N4O3/c1-2-3-5-25-18(27)16-17(24(20(25)28)6-4-7-26)23-19(22-16)21-11-13-8-14(12-21)10-15(21)9-13/h4,6,13-15,26H,2-3,5,7-12H2,1H3,(H,22,23)/b6-4+/t13-,14+,15-,21-
InChIKeyInChI1.03 BPTHCTUXQADTJT-ZKQWZTGNSA-N