Summary

IMPPAT Phytochemical identifier: IMPHY001962

Phytochemical name: Xanthine

Synonymous chemical names:
xanthine

External chemical identifiers:
CID:1188, ChEMBL:CHEMBL1424, ChEBI:48517, ZINC:ZINC000013517187, FDASRS:1AVZ07U9S7, SureChEMBL:SCHEMBL4965, MolPort-002-132-115

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Chemical structure information

SMILES:
O=c1[nH]c(=O)c2c([nH]1)nc[nH]2

InChI:
InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

InChIKey:
LRFVTYWOQMYALW-UHFFFAOYSA-N

DeepSMILES:
O=c[nH]c=O)cc[nH]6)nc[nH]5

Functional groups:
c=O, c[nH]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: -0.501

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Chemical structure download