3ST

1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide

Created: 2014-10-21
Last modified:  2015-02-11

Help

Find related ligands:

Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count0
Bond Count60
Aromatic Bond Count5
2D diagram of 3ST
Toggle HydrogenToggle Labels

Chemical Component Summary

Name1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
Systematic Name (OpenEye OEToolkits)1-[[1,3-dimethyl-7-(3-methylbutyl)-2,6-bis(oxidanylidene)purin-8-yl]methyl]piperidine-4-carboxamide
FormulaC19 H30 N6 O3
Molecular Weight390.48
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C2N(c1nc(n(c1C(=O)N2C)CCC(C)C)CN3CCC(C(=O)N)CC3)C
SMILESCACTVS3.385CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc3N(C)C(=O)N(C)C(=O)c13
SMILESOpenEye OEToolkits1.9.2CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N
Canonical SMILESCACTVS3.385 CC(C)CCn1c(CN2CCC(CC2)C(N)=O)nc3N(C)C(=O)N(C)C(=O)c13
Canonical SMILESOpenEye OEToolkits1.9.2 CC(C)CCn1c(nc2c1C(=O)N(C(=O)N2C)C)CN3CCC(CC3)C(=O)N
InChIInChI1.03 InChI=1S/C19H30N6O3/c1-12(2)5-10-25-14(11-24-8-6-13(7-9-24)16(20)26)21-17-15(25)18(27)23(4)19(28)22(17)3/h12-13H,5-11H2,1-4H3,(H2,20,26)
InChIKeyInChI1.03 IOCDTSBNIYANHP-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL3416554
PubChem 4860011
ChEMBL CHEMBL3416554