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A1H29

Summary
Name:(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol
Formula:C14 H18 N8 O3 S
Formal charge:0
Formula weight:378.41 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
OpenEye OEToolkits2.0.7(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[2-(1~{H}-1,2,3-triazol-4-yl)ethylsulfanylmethyl]oxolane-3,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
InChIInChI1.06InChI=1S/C14H18N8O3S/c15-12-9-13(17-5-16-12)22(6-18-9)14-11(24)10(23)8(25-14)4-26-2-1-7-3-19-21-20-7/h3,5-6,8,10-11,14,23-24H,1-2,4H2,(H2,15,16,17)(H,19,20,21)
InChIKeyInChI1.06WYIUJTAPUMGPDU-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CSCCc4c[nH]nn4)[C@H](O)[C@@H]3O
SMILESCACTVS3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CSCCc4c[nH]nn4)[CH](O)[CH]3O
SMILES_CANONICALOpenEye OEToolkits2.0.7c1c(nn[nH]1)CCSC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O
SMILESOpenEye OEToolkits2.0.7c1c(nn[nH]1)CCSCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

226707

數據於2024-10-30公開中

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