Summary

IMPPAT Phytochemical identifier: IMPHY014223

Phytochemical name: Isopentenyl-Adenine-9-glucoside

Synonymous chemical names:
purine, 9-beta-d-glucopyranosyl-6-(3-methyl-2-butenylamino-

External chemical identifiers:
CID:11675006, ZINC:ZINC000038224592

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@@H]1O)O)O)n1cnc2c1ncnc2NCC=C(C)C

InChI:
InChI=1S/C16H23N5O5/c1-8(2)3-4-17-14-10-15(19-6-18-14)21(7-20-10)16-13(25)12(24)11(23)9(5-22)26-16/h3,6-7,9,11-13,16,22-25H,4-5H2,1-2H3,(H,17,18,19)/t9-,11-,12+,13-,16-/m1/s1

InChIKey:
XEHLLUQVSRLWMH-HDNYONAXSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@@H]6O))O))O))ncncc5ncnc6NCC=CC)C

Functional groups:
CC=C(C)C, CO, COC, cNC, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ncc2ncn(C3CCCCO3)c2n1

Scaffold Graph/Node level:
C1CCC(N2CNC3CNCNC32)OC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Purine alkaloids

NP-Likeness score: 1.209

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Chemical structure download