Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003288

Phytochemical name: N-(3-Methylbut-2-EN-1-YL)-9H-purin-6-amine

Synonymous chemical names:
isopentenyladenine, isopentenyl-adenine, n6-isopentenyladenine

External chemical identifiers:
CID:CID_92180, ChEMBL:CHEMBL476189, ChEBI:CHEBI:17660, ZINC:ZINC000000032351, FDASRS:V500BB256Z, SureChEMBL:SCHEMBL459276, MolPort-044-183-408

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Chemical structure information

SMILES:
CC(=CCNc1ncnc2c1[nH]cn2)C

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

InChIKey:
HYVABZIGRDEKCD-UHFFFAOYSA-N

DeepSMILES:
CC=CCNcncncc6[nH]cn5))))))))))))C

Functional groups:
CC=C(C)C, cNC, cnc, c[nH]c

Link to spectral information:
MSBNK-UFZ-UA007401, MSBNK-RIKEN_ReSpect-PS003707, MSBNK-RIKEN_ReSpect-PS003705, MSBNK-RIKEN_ReSpect-PS003703, MSBNK-RIKEN_ReSpect-PS003702, MSBNK-RIKEN_ReSpect-PS003704, MSBNK-RIKEN-PR100490, MSBNK-RIKEN-PR020106, MSBNK-RIKEN-PR020105, MSBNK-RIKEN-PR010096, MSBNK-RIKEN_ReSpect-PS003701

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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: -0.004

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Chemical structure download