XB1

N-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea

Created: 2020-12-08
Last modified:  2021-02-17

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Chemical Details

Formal Charge0
Atom Count56
Chiral Atom Count0
Bond Count58
Aromatic Bond Count5
2D diagram of XB1
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Chemical Component Summary

NameN-{3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]propyl}-N'-[2-(morpholin-4-yl)ethyl]thiourea
Systematic Name (OpenEye OEToolkits)1-[3-[[1,3-dimethyl-2,6-bis(oxidanylidene)-9~{H}-purin-8-yl]sulfanyl]propyl]-3-(2-morpholin-4-ylethyl)thiourea
FormulaC17 H27 N7 O3 S2
Molecular Weight441.571
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(CCSc2nc1C(=O)N(C(N(c1n2)C)=O)C)NC(NCCN3CCOCC3)=S
SMILESCACTVS3.385CN1C(=O)N(C)c2[nH]c(SCCCNC(=S)NCCN3CCOCC3)nc2C1=O
SMILESOpenEye OEToolkits2.0.7CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C(=O)N(C1=O)C
Canonical SMILESCACTVS3.385 CN1C(=O)N(C)c2[nH]c(SCCCNC(=S)NCCN3CCOCC3)nc2C1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN1c2c(nc([nH]2)SCCCNC(=S)NCCN3CCOCC3)C(=O)N(C1=O)C
InChIInChI1.03 InChI=1S/C17H27N7O3S2/c1-22-13-12(14(25)23(2)17(22)26)20-16(21-13)29-11-3-4-18-15(28)19-5-6-24-7-9-27-10-8-24/h3-11H2,1-2H3,(H,20,21)(H2,18,19,28)
InChIKeyInChI1.03 DFOUYIHNRZAXAX-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155570128