PDND
Phytochemical Database for Neurological Disorders
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Phytochemical Name : Theobromine
PCNDIDT0049
Pubchem CID : 5429
Molecular formula: C7H8N4O2

Molecular weight : 180.160

Canonical SMILES : CN1C=NC2=C1C(=O)NC(=O)N2C

Synonymes : theobromine|83-67-0|3,7-Dimethylxanthine|Diurobromine|Theosalvose|Santheose|Teobromin|Theostene|Thesodate|Thesal|3,7-dimethylpurine-2,6-dione|3,7-Dimethyl-3,7-dihydro-1H-purine-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)|2,6-Dihydroxy-3,7-dimethylpurine|SC 15090|NSC 5039|1H-Purine-2,6-dione, 3,7-dihydro-3,7-dimethyl-|CCRIS 2350|BRN 0016464|HSDB 7332|UNII-OBD445WZ5P|NSC-5039|EINECS 201-494-2|2,6-Dihydroxy-3,7-dimethyl-purine|OBD445WZ5P|MFCD00022830|Theobromine [BAN]|519-41-5|DTXSID9026132|CHEBI:28946|3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione|CHEMBL1114|Theobromine [INN:BAN:NF]|SC-15090|DTXCID506132|NSC5039|5-26-13-00553 (Beilstein Handbook Reference)|Theobromine (3,7-Dimethylxanthine)|3,7-dimethyl-1H-purine-2,6-dione|CAS-83-67-0|NCGC00016023-11|THEOBROMINE (IARC)|THEOBROMINE [IARC]|3,7-Dimethyl-1H-purine-2,6(3H,7H)-dione|THEOBROMINE (MART.)|THEOBROMINE [MART.]|THEOBROMINE (EP IMPURITY)|THEOBROMINE [EP IMPURITY]|7-Dimethylxanthine|PENTOXIFYLLINE IMPURITY A (EP IMPURITY)|PENTOXIFYLLINE IMPURITY A [EP IMPURITY]|SR-01000000069|theobromin-|Theobromine;|Cocoa Theobromine|37T|Prestwick_1054|Theobromine(20%)|3,7-dimethylxanthin|Spectrum_000053|3, 7-Dimethylxanthine|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 [INCI]|D0I0DS|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|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|CS-O-02432|DB01412|LP01187|LS-1828|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|SMR000058357|SY048379|SBI-0051154.P003|1H-Purine-2, 3,7-dihydro-3,7-dimethyl-|AB00052141|EU-0101187|FT-0660435|FT-0675138|T0178|EN300-16609|C07480|D71206|T 4500|AB00052141_12|Q206844|3,7-Dimethyl-3,7-dihydro-1H-purine-2,6-dione #|Q-100848|SR-01000000069-2|SR-01000000069-4|SR-01000000069-7|SR-01000000069-8|SR-01000000069-9|BRD-K34888156-001-08-8|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

Structure
3D structure 2D structure
5429
Predicted properties (NCBI Pubchem)

Physicochemical Properties