Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005290

Phytochemical name: Theobromine

Synonymous chemical names:
theobromin, theobromine, Theobromine

External chemical identifiers:
CID:CID_5429, ChEMBL:CHEMBL1114, ChEBI:CHEBI:28946, ZINC:ZINC000000002151, FDASRS:OBD445WZ5P, SureChEMBL:SCHEMBL3184, MolPort-000-514-708

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Chemical structure information

SMILES:
Cn1cnc2c1c(=O)[nH]c(=O)n2C

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)

InChIKey:
YAPQBXQYLJRXSA-UHFFFAOYSA-N

DeepSMILES:
Cncncc5c=O)[nH]c=O)n6C

Functional groups:
cn(C)c, cnc, c=O, c[nH]c

Link to spectral information:
MSBNK-LCSB-LU094104, MSBNK-LCSB-LU094105, MSBNK-LCSB-LU094106, MSBNK-Univ_Connecticut-CO000476, MSBNK-Univ_Connecticut-CO000477, MSBNK-Univ_Connecticut-CO000478, MSBNK-Washington_State_Univ-BML01082, MSBNK-Univ_Connecticut-CO000480, MSBNK-Washington_State_Univ-BML01074, MSBNK-Washington_State_Univ-BML82245, MSBNK-Washington_State_Univ-BML82247, MSBNK-Keio_Univ-KO004126, MSBNK-Univ_Connecticut-CO000479, MSBNK-Keio_Univ-KO004125, MSBNK-LCSB-LU094103, MSBNK-Keio_Univ-KO004123, MSBNK-ACES_SU-AS000272, MSBNK-BGC_Munich-RP012201, MSBNK-BGC_Munich-RP012203, MSBNK-Eawag-EQ01151801, MSBNK-Eawag-EQ01151802, MSBNK-Eawag-EQ01151803, MSBNK-BGC_Munich-RP012202, MSBNK-Eawag-EQ01151805, MSBNK-Eawag-EQ01151806, MSBNK-Eawag-EQ01151807, MSBNK-Keio_Univ-KO004122, MSBNK-Eawag-EQ01151804, MSBNK-Keio_Univ-KO004124

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c(=O)c2[nH]cnc2[nH]1

Scaffold Graph/Node level:
OC1NC(O)C2NCNC2N1

Scaffold Graph level:
CC1CC(C)C2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Imidazopyrimidines

ClassyFire Subclass: Purines and purine derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Purine alkaloids

NP-Likeness score: -1.114

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Chemical structure download