8K8

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

Created: 2017-02-09
Last modified:  2017-07-26

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count62
Aromatic Bond Count5
2D diagram of 8K8
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-butyl-3-(3-oxidanylpropyl)-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-(3-oxidanylpropyl)-8-[(1~{R},5~{S})-3-tricyclo[3.3.1.0^{3,7}]nonanyl]-7~{H}-purine-2,6-dione
FormulaC21 H30 N4 O3
Molecular Weight386.488
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385CCCCN1C(=O)N(CCCO)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)CCCO
Canonical SMILESCACTVS3.385 CCCCN1C(=O)N(CCCO)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)CCCO
InChIInChI1.03 InChI=1S/C21H30N4O3/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/h13-15,26H,2-12H2,1H3,(H,22,23)/t13-,14+,15-,21-
InChIKeyInChI1.03 CIBIXJYFYPFMTN-FZUGUKJMSA-N