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Summary

Name:2-DEOXY-ADENOSINE -5'-THIO-MONOPHOSPHATE
Formula:C10 H14 N5 O5 P S
Formal charge:0
Molecular weight:347.287 Da
Component type:DNA LINKING

Chemical Identifiers

ProgramVersionName
ACDLabs10.042'-deoxy-5'-O-thiophosphonoadenosine
OpenEye OEToolkits1.5.0(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dihydroxyphosphinothioyloxymethyl)oxolan-3-ol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04S=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3O
SMILES_CANONICALCACTVS3.341Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=S)O3
SMILESCACTVS3.341Nc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=S)O3
SMILES_CANONICALOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@H](O3)COP(=S)(O)O)O)N
SMILESOpenEye OEToolkits1.5.0c1nc(c2c(n1)n(cn2)C3CC(C(O3)COP(=S)(O)O)O)N
InChIInChI1.03InChI=1S/C10H14N5O5PS/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(20-7)2-19-21(17,18)22/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,22)/t5-,6+,7+/m0/s1
InChIKeyInChI1.03ULJYSQHUKIZEGB-RRKCRQDMSA-N
169436
PDB entries from 2020-09-30