XAC

N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide

Created: 2011-04-12
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count59
Chiral Atom Count0
Bond Count61
Aromatic Bond Count12
2D diagram of XAC
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Chemical Component Summary

NameN-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)phenoxy]acetamide
Systematic Name (OpenEye OEToolkits)N-(2-azanylethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]ethanamide
FormulaC21 H28 N6 O4
Molecular Weight428.485
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NCCN)COc3ccc(c2nc1c(C(=O)N(C(=O)N1CCC)CCC)n2)cc3
SMILESCACTVS3.370CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
SMILESOpenEye OEToolkits1.7.0CCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(C1=O)CCC
Canonical SMILESCACTVS3.370 CCCN1C(=O)N(CCC)c2nc([nH]c2C1=O)c3ccc(OCC(=O)NCCN)cc3
Canonical SMILESOpenEye OEToolkits1.7.0 CCCN1c2c([nH]c(n2)c3ccc(cc3)OCC(=O)NCCN)C(=O)N(C1=O)CCC
InChIInChI1.03 InChI=1S/C21H28N6O4/c1-3-11-26-19-17(20(29)27(12-4-2)21(26)30)24-18(25-19)14-5-7-15(8-6-14)31-13-16(28)23-10-9-22/h5-8H,3-4,9-13,22H2,1-2H3,(H,23,28)(H,24,25)
InChIKeyInChI1.03 FIQGIOAELHTLHM-UHFFFAOYSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL273094
PubChem 5697
ChEMBL CHEMBL273094