37T

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Summary

Name:THEOBROMINE
Synonyms:3,7-DIMETHYLXANTHINE
3,7-DIMETHYLPURINE-2,6-DIONE
Formula:C7 H8 N4 O2
Formal charge:0
Molecular weight:180.164 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.043,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits1.5.03,7-dimethylpurine-2,6-dione

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C2N(c1ncn(c1C(=O)N2)C)C
SMILES_CANONICALCACTVS3.341Cn1cnc2N(C)C(=O)NC(=O)c12
SMILESCACTVS3.341Cn1cnc2N(C)C(=O)NC(=O)c12
SMILES_CANONICALOpenEye OEToolkits1.5.0Cn1cnc2c1C(=O)NC(=O)N2C
SMILESOpenEye OEToolkits1.5.0Cn1cnc2c1C(=O)NC(=O)N2C
InChIInChI1.03InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)
InChIKeyInChI1.03YAPQBXQYLJRXSA-UHFFFAOYSA-N
171588
PDB entries from 2020-11-25