XYJ

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

Created: 2021-01-20
Last modified:  2021-02-17

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Chemical Details

Formal Charge0
Atom Count54
Chiral Atom Count0
Bond Count56
Aromatic Bond Count5
2D diagram of XYJ
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Chemical Component Summary

Name3-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]-N-{[2-(morpholin-4-yl)ethyl]sulfonyl}propanamide
Systematic Name (OpenEye OEToolkits)3-[[1,3-dimethyl-2,6-bis(oxidanylidene)-9~{H}-purin-8-yl]sulfanyl]-~{N}-(2-morpholin-4-ylethylsulfonyl)propanamide
FormulaC16 H24 N6 O6 S2
Molecular Weight460.528
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C(NS(CCN1CCOCC1)(=O)=O)(CCSc3nc2c(C(N(C(N2C)=O)C)=O)n3)=O
SMILESCACTVS3.385CN1C(=O)N(C)c2[nH]c(SCCC(=O)N[S](=O)(=O)CCN3CCOCC3)nc2C1=O
SMILESOpenEye OEToolkits2.0.7CN1c2c(nc([nH]2)SCCC(=O)NS(=O)(=O)CCN3CCOCC3)C(=O)N(C1=O)C
Canonical SMILESCACTVS3.385 CN1C(=O)N(C)c2[nH]c(SCCC(=O)N[S](=O)(=O)CCN3CCOCC3)nc2C1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN1c2c(nc([nH]2)SCCC(=O)NS(=O)(=O)CCN3CCOCC3)C(=O)N(C1=O)C
InChIInChI1.03 InChI=1S/C16H24N6O6S2/c1-20-13-12(14(24)21(2)16(20)25)17-15(18-13)29-9-3-11(23)19-30(26,27)10-6-22-4-7-28-8-5-22/h3-10H2,1-2H3,(H,17,18)(H,19,23)
InChIKeyInChI1.03 JUFGUKJIZDHLKW-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 155570129