Summary

IMPPAT Phytochemical identifier: IMPHY002965

Phytochemical name: Caffeine

Synonymous chemical names:
1,3,7-tri-me-xanthine, caffeine

External chemical identifiers:
CID:2519, ChEMBL:CHEMBL113, ChEBI:27732, ZINC:ZINC000000001084, FDASRS:3G6A5W338E, SureChEMBL:SCHEMBL5671

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Chemical structure information

SMILES:
Cn1cnc2c1c(=O)n(C)c(=O)n2C

InChI:
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

InChIKey:
RYYVLZVUVIJVGH-UHFFFAOYSA-N

DeepSMILES:
Cncncc5c=O)nC)c=O)n6C

Functional groups:
c=O, 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: -1.087

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Chemical structure download