DKW

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Summary

Name:(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide
Synonyms:6-CARBOXYMETHYLURACIL
Formula:C13 H14 N6 O4
Formal charge:0
Molecular weight:318.288 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.6(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)-~{N}-prop-2-ynyl-oxolane-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.03InChI=1S/C13H14N6O4/c1-2-3-15-12(22)9-7(20)8(21)13(23-9)19-5-18-6-10(14)16-4-17-11(6)19/h1,4-5,7-9,13,20-21H,3H2,(H,15,22)(H2,14,16,17)/t7-,8+,9-,13+/m0/s1
InChIKeyInChI1.03YDTVWSYKLQAQHX-QRIDJOKKSA-N
SMILES_CANONICALCACTVS3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@@H]([C@@H](O)[C@H]3O)C(=O)NCC#C
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH]([CH](O)[CH]3O)C(=O)NCC#C
SMILES_CANONICALOpenEye OEToolkits2.0.6C#CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O
SMILESOpenEye OEToolkits2.0.6C#CCNC(=O)C1C(C(C(O1)n2cnc3c2ncnc3N)O)O
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