Summary

IMPPAT Phytochemical identifier: IMPHY012038

Phytochemical name: Denbufylline

Synonymous chemical names:
denbufylline

External chemical identifiers:
CID:2984, ChEMBL:CHEMBL277465, ChEBI:92669, ZINC:ZINC000001999244, FDASRS:04B949KO6F, SureChEMBL:SCHEMBL127152

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Chemical structure information

SMILES:
CCCCn1c(=O)c2n(cnc2n(c1=O)CCCC)CC(=O)C

InChI:
InChI=1S/C16H24N4O3/c1-4-6-8-19-14-13(18(11-17-14)10-12(3)21)15(22)20(16(19)23)9-7-5-2/h11H,4-10H2,1-3H3

InChIKey:
HJPRDDKCXVCFOH-UHFFFAOYSA-N

DeepSMILES:
CCCCnc=O)cncnc5nc9=O))CCCC))))))))CC=O)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1[nH]c(=O)c2[nH]cnc2[nH]1

Scaffold Graph/Node level:
OC1NC(O)C2NCNC2N1

Scaffold Graph level:
CC1CC(C)C2CCCC2C1

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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: -1.172

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Chemical structure download