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MTP

Summary
Name:2-HYDROXYMETHYL-5-(6-METHYLSULFANYL-PURIN-9-YL)-TETRAHYDRO-FURAN-3,4-DIOL
Synonyms:9-BETA-D-RIBOFURANOSYL-6-METHYLTHIOPURINE
Formula:C11 H14 N4 O4 S
Formal charge:0
Formula weight:298.318 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.046-(methylsulfanyl)-9-beta-D-ribofuranosyl-9H-purine
OpenEye OEToolkits1.5.0(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-methylsulfanylpurin-9-yl)oxolane-3,4-diol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04n2c1c(ncnc1SC)n(c2)C3OC(C(O)C3O)CO
SMILES_CANONICALCACTVS3.341CSc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O
SMILESCACTVS3.341CSc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O
SMILES_CANONICALOpenEye OEToolkits1.5.0CSc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
SMILESOpenEye OEToolkits1.5.0CSc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO)O)O
InChIInChI1.03InChI=1S/C11H14N4O4S/c1-20-10-6-9(12-3-13-10)15(4-14-6)11-8(18)7(17)5(2-16)19-11/h3-5,7-8,11,16-18H,2H2,1H3/t5-,7-,8-,11-/m1/s1
InChIKeyInChI1.03ZDRFDHHANOYUTE-IOSLPCCCSA-N

223532

PDB entries from 2024-08-07

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