Summary

IMPPAT Phytochemical identifier: IMPHY000806

Phytochemical name: Triacanthine

Synonymous chemical names:
2-(3-methyl-but-2-enyl-amino)-purin-6-one, triacanthine

External chemical identifiers:
CID:45070

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Chemical structure information

SMILES:
CC(=CCn1cnc(c2-c1ncn2)N)C

InChI:
InChI=1S/C10H13N5/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8/h3,5-6H,4,11H2,1-2H3

InChIKey:
BEPGTHDUUROBHM-UHFFFAOYSA-N

DeepSMILES:
CC=CCncncc-c6ncn5)))))N)))))))C

Functional groups:
CC=C(C)C, cN, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1nc2cnc[nH]c-2n1

Scaffold Graph/Node level:
C1NCC2NCNC2N1

Scaffold Graph level:
C1CCC2CCCC2C1

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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: 0.144

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Chemical structure download