Summary

IMPPAT Phytochemical identifier: IMPHY005501

Phytochemical name: Allantoin

Synonymous chemical names:
allantoin, allqntoin, dl-allantoin

External chemical identifiers:
CID:204, ChEMBL:CHEMBL593429, ChEBI:15676, FDASRS:344S277G0Z, SureChEMBL:SCHEMBL3208, MolPort-001-779-876

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Chemical structure information

SMILES:
NC(=O)NC1NC(=O)NC1=O

InChI:
InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)

InChIKey:
POJWUDADGALRAB-UHFFFAOYSA-N

DeepSMILES:
NC=O)NCNC=O)NC5=O

Functional groups:
NC(=O)NC1NC(=O)NC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CNC(=O)N1

Scaffold Graph/Node level:
OC1CNC(O)N1

Scaffold Graph level:
CC1CCC(C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Azoles

ClassyFire Subclass: Imidazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Purine alkaloids

NP-Likeness score: 0.427

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Chemical structure download