Summary

IMPPAT Phytochemical identifier: IMPHY005813

Phytochemical name: Alloxan

Synonymous chemical names:
alloxan

External chemical identifiers:
CID:5781, ChEMBL:CHEMBL1096009, ChEBI:76451, ZINC:ZINC000001631379, FDASRS:6SW5YHA5NG, SureChEMBL:SCHEMBL64547, MolPort-001-780-132

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Chemical structure information

SMILES:
O=C1NC(=O)C(=O)C(=O)N1

InChI:
InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)

InChIKey:
HIMXGTXNXJYFGB-UHFFFAOYSA-N

DeepSMILES:
O=CNC=O)C=O)C=O)N6

Functional groups:
O=C1NC(=O)C(=O)C(=O)N1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NC(=O)C(=O)C(=O)N1

Scaffold Graph/Node level:
OC1NC(O)C(O)C(O)N1

Scaffold Graph level:
CC1CC(C)C(C)C(C)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrimidines and pyrimidine derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Pseudoalkaloids

NP-Likeness score: 0.016

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Chemical structure download