| 2D Structure | |
| CID | 5429 |
| Target | / |
| IUPAC Name | 3,7-dimethylpurine-2,6-dione |
| InChI | InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) |
| InChI Key | YAPQBXQYLJRXSA-UHFFFAOYSA-N |
| Canonical SMILES | CN1C=NC2=C1C(=O)NC(=O)N2C |
| Isomeric SMILES | CN1C=NC2=C1C(=O)NC(=O)N2C |
| Molecular Formula | C7H8N4O2 |
| Molecular Weight | 180.16 |
| synonyms | ['theobromine', '83-67-0', '3,7-Dimethylxanthine', 'Diurobromine', 'Theosalvose', 'Santheose', 'Teobromin', 'Theostene', 'Thesodate', 'Thesal', '3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione', '3,7-dimethylpurine-2,6-dione', 'Theobromin', 'Xantheose', 'Xanthine, 3,7-dimethyl-', '3,7-Dihydro-3,7-dimethyl-1H-purine-2,6-dione', 'FEMA No. 3591', 'Theobrominum', 'Theobromine (natural)', 'SC 15090', 'NSC 5039', 'CCRIS 2350', 'BRN 0016464', 'HSDB 7332', 'UNII-OBD445WZ5P', 'NSC-5039', 'EINECS 201-494-2', 'OBD445WZ5P', 'DTXSID9026132', 'CHEBI:28946', 'SC-15090', 'DTXCID506132', '5-26-13-00553 (Beilstein Handbook Reference)', 'THEOBROMINE (IARC)', 'THEOBROMINE [IARC]', 'THEOBROMINE (MART.)', 'THEOBROMINE [MART.]', 'THEOBROMINE (EP IMPURITY)', 'THEOBROMINE [EP IMPURITY]', 'PENTOXIFYLLINE IMPURITY A (EP IMPURITY)', 'PENTOXIFYLLINE IMPURITY A [EP IMPURITY]', '201-494-2', '2,6-Dihydroxy-3,7-dimethylpurine', '1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-', 'MFCD00022830', '519-41-5', '2,6-Dihydroxy-3,7-dimethyl-purine', '3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione', 'CHEMBL1114', 'NSC5039', 'Theobromine (3,7-Dimethylxanthine)', '3,7-dimethyl-1H-purine-2,6-dione', 'CAS-83-67-0', 'NCGC00016023-11', '7-Dimethylxanthine', 'SR-01000000069', 'Theobromine [INN:BAN:NF]', '37T', 'Prestwick_1054', 'Theobromine(20%)', '3,7-dimethylxanthin', 'Spectrum_000053', 'Theobromine (Standard)', '3,7-Dimethyl-xanthine', 'Caffeine EP impurity D', 'THEOBROMINE [MI]', 'Prestwick0_000874', 'Prestwick1_000874', 'Prestwick2_000874', 'Prestwick3_000874', 'Spectrum2_000985', 'Spectrum3_000279', 'Spectrum4_000403', 'Spectrum5_001387', 'Lopac-T-4500', 'THEOBROMINE [FHFI]', 'THEOBROMINE [HSDB]', 'THEOBROMINE [VANDF]', 'THEOBROMINUM [HPUS]', 'SCHEMBL3184', 'Theobromine, >=98.0%', '3,7-dimethyl-1,3,7-trihydropurine-2,6-dione', 'Lopac0_001187', 'BSPBio_000947', 'BSPBio_001758', 'KBioGR_000666', 'KBioSS_000433', 'THEOBROMINE [WHO-DD]', 'MLS000028407', 'DivK1c_000611', 'SPECTRUM1500649', 'SPBio_001049', 'SPBio_002868', 'BPBio1_001043', 'Theobromine, analytical standard', 'HMS501O13', 'HY-N0138R', 'KBio1_000611', 'KBio2_000433', 'KBio2_003001', 'KBio2_005569', 'KBio3_001258', 'YAPQBXQYLJRXSA-UHFFFAOYSA-', 'NINDS_000611', 'HMS1570P09', 'HMS1921O13', 'HMS2092G04', 'HMS2097P09', 'HMS3263N15', 'HMS3714P09', 'Pharmakon1600-01500649', 'HY-N0138', 'Theobromine 0.1 mg/ml in Methanol', 'Theobromine, >=98.0% (HPLC)', 'Tox21_110284', 'Tox21_300016', 'Tox21_501187', 'BBL034679', 'BDBM50014260', 'CCG-40078', 'NSC757407', 'PDSP1_001017', 'PDSP2_001001', 's2368', 'STL419465', 'AKOS000121558', 'Tox21_110284_1', '5-26-13-00553 (Beilstein)', 'CS-7972', 'DB01412', 'FT33795', 'LP01187', 'NSC-757407', 'SDCCGMLS-0002875.P003', 'SDCCGSBI-0051154.P004', 'IDI1_000611', 'NCGC00016023-01', 'NCGC00016023-02', 'NCGC00016023-03', 'NCGC00016023-04', 'NCGC00016023-05', 'NCGC00016023-06', 'NCGC00016023-07', 'NCGC00016023-08', 'NCGC00016023-09', 'NCGC00016023-10', 'NCGC00016023-12', 'NCGC00016023-13', 'NCGC00016023-14', 'NCGC00016023-15', 'NCGC00016023-17', 'NCGC00016023-18', 'NCGC00016023-26', 'NCGC00024123-03', 'NCGC00024123-04', 'NCGC00024123-05', 'NCGC00024123-06', 'NCGC00024123-07', 'NCGC00024123-08', 'NCGC00179030-01', 'NCGC00179030-02', 'NCGC00253943-01', 'NCGC00261872-01', 'WLN: T56 BN DN FNVMVJ B1 F1', 'AC-11381', 'AC-34381', 'AS-13904', 'DA-68137', 'SMR000058357', 'SY048379', 'SBI-0051154.P003', '1H-Purine-2, 3,7-dihydro-3,7-dimethyl-', 'AB00052141', 'EU-0101187', 'NS00009946', 'T0178', 'EN300-16609', 'purine-2,6(1H,3H)-dione, 3,7-dimethyl-', '3,7-Dimethyl-1H-purine-2,6(3H,7H)-dione', 'C07480', 'D71206', 'T 4500', 'AB00052141_12', 'Q206844', '3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #', 'SR-01000000069-2', 'SR-01000000069-4', 'SR-01000000069-7', 'SR-01000000069-8', 'SR-01000000069-9', 'BRD-K34888156-001-08-8', 'BRD-K34888156-001-11-2', 'BRD-K34888156-213-01-4', 'CAFFEINE MONOHYDRATE IMPURITY D [EP IMPURITY]', 'CEC63CCA-3B4B-4F4F-92C1-1789DF3C880A', 'SR-01000000069-10', 'Z56347209', '1H-purine-2,6-dione,3,7-dihydro-3,7- dimethyl- (9CI)', 'Theobromine, European Pharmacopoeia (EP) Reference Standard', '3,7-DIMETHYLXANTHINE; 3,7-DIMETHYLPURINE-2,6-DIONE', 'Theobromine, Pharmaceutical Secondary Standard; Certified Reference Material', 'InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13)'] |
From Pubchem