E9W

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Summary

Name:azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium
Formula:C15 H18 N9 O4 S
Formal charge:1
Molecular weight:420.426 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6azanylidene-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-8-[2-oxidanylidene-2-(prop-2-ynylamino)ethyl]sulfanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylimino]azanium

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C15H17N9O4S/c1-2-3-18-8(25)5-29-15-22-9-12(16)19-6-20-13(9)24(15)14-11(27)10(26)7(28-14)4-21-23-17/h1,6-7,10-11,14,17,26-27H,3-5H2,(H2-,16,18,19,20,25)/p+1/t7-,10-,11-,14-/m1/s1
InChIKeyInChI1.03JLTMRFGYLXJIRU-FRJWGUMJSA-O
SMILES_CANONICALCACTVS3.385Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=N)[C@@H](O)[C@H]3O)c(SCC(=O)NCC#C)nc12
SMILESCACTVS3.385Nc1ncnc2n([CH]3O[CH](CN=[N+]=N)[CH](O)[CH]3O)c(SCC(=O)NCC#C)nc12
SMILES_CANONICALOpenEye OEToolkits2.0.6C#CCNC(=O)CSc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=N)O)O)N
SMILESOpenEye OEToolkits2.0.6C#CCNC(=O)CSc1nc2c(ncnc2n1C3C(C(C(O3)CN=[N+]=N)O)O)N