Summary

IMPPAT Phytochemical identifier: IMPHY015917

Phytochemical name: 6-Benzyl-2-amino-1H-purine

Synonymous chemical names:
purine, amino 6-benzyl

External chemical identifiers:
CID:53445306, SureChEMBL:SCHEMBL72543

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Chemical structure information

SMILES:
Nc1nc(Cc2ccccc2)c2c(n1)nc[nH]2

InChI:
InChI=1S/C12H11N5/c13-12-16-9(6-8-4-2-1-3-5-8)10-11(17-12)15-7-14-10/h1-5,7H,6H2,(H3,13,14,15,16,17)

InChIKey:
SQGYWYIDSFRISU-UHFFFAOYSA-N

DeepSMILES:
NcncCcccccc6)))))))ccn6)nc[nH]5

Functional groups:
cN, c[nH]c, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(Cc2ncnc3nc[nH]c23)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCNC3NCNC23)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

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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: Histidine alkaloids

NP Classifier Class: Imidazole alkaloids

NP-Likeness score: -0.476

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Chemical structure download