Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007056

Phytochemical name: Triacanthine

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

External chemical identifiers:
CID:CID_10625, ZINC:ZINC000002036731, FDASRS:299A0P8472, SureChEMBL:SCHEMBL4541360

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Chemical structure information

SMILES:
CC(=CCn1cnc2c1c(N)ncn2)C

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

InChIKey:
QMJOEWBOCAQPCN-UHFFFAOYSA-N

DeepSMILES:
CC=CCncncc5cN)ncn6)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ncc2[nH]cnc2n1

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: 0.553

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Chemical structure download