Summary

IMPPAT Phytochemical identifier: IMPHY005758

Phytochemical name: Theophylline

Synonymous chemical names:
theophylline

External chemical identifiers:
CID:2153, ChEMBL:CHEMBL190, 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:
c=O, c[nH]c, cn(c)C, cnc

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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