N3G

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Summary

Name:N-{[4-(6-amino-9H-purin-9-yl)butyl]sulfamoyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:C19 H29 N9 O4 S2
Formal charge:0
Molecular weight:511.621 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.01N-{[4-(6-amino-9H-purin-9-yl)butyl]sulfamoyl}-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
OpenEye OEToolkits2.0.75-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[4-(6-aminopurin-9-yl)butylsulfamoyl]pentanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01c2nc1c(N)ncnc1n2CCCCNS(NC(CCCCC4C3NC(=O)NC3CS4)=O)(=O)=O
InChIInChI1.03InChI=1S/C19H29N9O4S2/c20-17-16-18(22-10-21-17)28(11-23-16)8-4-3-7-24-34(31,32)27-14(29)6-2-1-5-13-15-12(9-33-13)25-19(30)26-15/h10-13,15,24H,1-9H2,(H,27,29)(H2,20,21,22)(H2,25,26,30)/t12-,13-,15-/m0/s1
InChIKeyInChI1.03WPCYKZJXLXIRGW-YDHLFZDLSA-N
SMILES_CANONICALCACTVS3.385Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)cnc12
SMILESCACTVS3.385Nc1ncnc2n(CCCCN[S](=O)(=O)NC(=O)CCCC[CH]3SC[CH]4NC(=O)N[CH]34)cnc12
SMILES_CANONICALOpenEye OEToolkits2.0.7c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)CCCC[C@H]3[C@@H]4[C@H](CS3)NC(=O)N4)N
SMILESOpenEye OEToolkits2.0.7c1nc(c2c(n1)n(cn2)CCCCNS(=O)(=O)NC(=O)CCCCC3C4C(CS3)NC(=O)N4)N