Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005294

Phytochemical name: Theophylline

Synonymous chemical names:
Theophylline, theophylline

External chemical identifiers:
CID:CID_2153, ChEMBL:CHEMBL190, ChEBI:CHEBI:28177, ZINC:ZINC000018043251, FDASRS:0I55128JYK, SureChEMBL:SCHEMBL4915, MolPort-001-737-342

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Chemical structure information

SMILES:
Cn1c(=O)n(C)c2c(c1=O)[nH]cn2

InChI:
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)

InChIKey:
ZFXYFBGIUFBOJW-UHFFFAOYSA-N

DeepSMILES:
Cnc=O)nC)ccc6=O))[nH]cn5

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

Link to spectral information:
MSBNK-Keio_Univ-KO002412, MSBNK-Univ_Connecticut-CO000050, MSBNK-Keio_Univ-KO002411, MSBNK-Keio_Univ-KO002410, MSBNK-Keio_Univ-KO002409, MSBNK-Keio_Univ-KO002408, MSBNK-Keio_Univ-KO001908, MSBNK-Keio_Univ-KO001907, MSBNK-Keio_Univ-KO000313, MSBNK-Keio_Univ-KO001905, MSBNK-Keio_Univ-KO001904, MSBNK-Keio_Univ-KO000314, MSBNK-Keio_Univ-KO000312, MSBNK-Keio_Univ-KO000311, MSBNK-Keio_Univ-KO000310, MSBNK-Eawag-EQ363259, MSBNK-Keio_Univ-KO004132, MSBNK-Keio_Univ-KO001906, MSBNK-Keio_Univ-KO004133, MSBNK-RIKEN_ReSpect-PS099203, MSBNK-Keio_Univ-KO004135, MSBNK-Eawag-EQ363258, MSBNK-Univ_Connecticut-CO000049, MSBNK-Univ_Connecticut-CO000048, MSBNK-Univ_Connecticut-CO000047, MSBNK-Univ_Connecticut-CO000046, MSBNK-RIKEN_ReSpect-PS099206, MSBNK-RIKEN_ReSpect-PS099205, MSBNK-RIKEN_ReSpect-PS099204, MSBNK-RIKEN_ReSpect-PS099202, MSBNK-RIKEN_ReSpect-PS099201, MSBNK-LCSB-LU111806, MSBNK-LCSB-LU111805, MSBNK-LCSB-LU111804, MSBNK-LCSB-LU111803, MSBNK-LCSB-LU111802, MSBNK-LCSB-LU111801, MSBNK-Keio_Univ-KO004136, MSBNK-Keio_Univ-KO004134, MSBNK-Eawag-EQ363257, MSBNK-Eawag-EQ363203, MSBNK-Eawag-EQ363255, MSBNK-Eawag-EQ01150509, MSBNK-Eawag-EQ01150508, MSBNK-Eawag-EQ01150507, MSBNK-Eawag-EQ01150506, MSBNK-Eawag-EQ01150505, MSBNK-Eawag-EQ01150504, MSBNK-Eawag-EQ01150503, MSBNK-Eawag-EQ01150502, MSBNK-Eawag-EQ01150501, MSBNK-CASMI_2016-SM815654, MSBNK-CASMI_2016-SM815601, MSBNK-Athens_Univ-AU111404, MSBNK-Athens_Univ-AU111403, MSBNK-Athens_Univ-AU111402, MSBNK-Athens_Univ-AU111401, MSBNK-Antwerp_Univ-METOX_P101301_EF88, MSBNK-ACES_SU-AS001616, MSBNK-Eawag-EQ01150551, MSBNK-Eawag-EQ01150552, MSBNK-Eawag-EQ363256, MSBNK-Eawag-EQ01150554, MSBNK-Eawag-EQ01150553, MSBNK-Eawag-EQ363254, MSBNK-Eawag-EQ363253, MSBNK-Eawag-EQ363252, MSBNK-Eawag-EQ363251, MSBNK-Eawag-EQ363209, MSBNK-Eawag-EQ363208, MSBNK-Eawag-EQ363207, MSBNK-Eawag-EQ363206, MSBNK-Eawag-EQ363204, MSBNK-Eawag-EQ363202, MSBNK-Eawag-EQ363201, MSBNK-Eawag-EQ01150559, MSBNK-Eawag-EQ01150558, MSBNK-Eawag-EQ01150557, MSBNK-Eawag-EQ01150556, MSBNK-Eawag-EQ01150555, MSBNK-Eawag-EQ363205

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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: -0.75

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Chemical structure download