WDA

5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione

Created: 2020-10-16
Last modified:  2021-03-10

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Chemical Details

Formal Charge0
Atom Count48
Chiral Atom Count0
Bond Count51
Aromatic Bond Count11
2D diagram of WDA
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Chemical Component Summary

Name5-({4-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)methyl]phenyl}methyl)pyrimidine-2,4,6(1H,3H,5H)-trione
Systematic Name (OpenEye OEToolkits)5-[[4-[[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]methyl]phenyl]methyl]-1,3-diazinane-2,4,6-trione
FormulaC19 H18 N6 O5
Molecular Weight410.383
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(n2cnc1N(C(=O)N(C(c12)=O)C)C)c3ccc(cc3)CC4C(NC(=O)NC4=O)=O
SMILESCACTVS3.385CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O
SMILESOpenEye OEToolkits2.0.7CN1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=O)C(=O)N(C1=O)C
Canonical SMILESCACTVS3.385 CN1C(=O)N(C)c2ncn(Cc3ccc(CC4C(=O)NC(=O)NC4=O)cc3)c2C1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN1c2c(n(cn2)Cc3ccc(cc3)CC4C(=O)NC(=O)NC4=O)C(=O)N(C1=O)C
InChIInChI1.03 InChI=1S/C19H18N6O5/c1-23-14-13(17(28)24(2)19(23)30)25(9-20-14)8-11-5-3-10(4-6-11)7-12-15(26)21-18(29)22-16(12)27/h3-6,9,12H,7-8H2,1-2H3,(H2,21,22,26,27,29)
InChIKeyInChI1.03 LTIPFOPSFABABS-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155804587