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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1424
CHEMBL1424
Compound Name XANTHINE
ChEMBL Synonyms Xanthine
Max Phase 0
Trade Names
Molecular Formula C5H4N4O2

Additional synonyms for CHEMBL1424 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1NC(=O)c2nc[nH]c2N1
Standard InChI InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8 ...
Download InChI
Standard InChI Key LRFVTYWOQMYALW-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL1424

Alternate Forms of Compound in ChEMBL


CHEMBL1424

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
152.1 152.0334 -1 0 86.88 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.6 1 -.73 -.77 1 11 0.45

Compound Cross References

ChemSpider ChemSpider:LRFVTYWOQMYALW-UHFFFAOYSA-N
PubChem SID: 26757757
Wikipedia Xanthine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1424



ACToR 16819-86-6
BindinDB 82009
ChEBI 17712 48517
DrugBank DB02134
eMolecules 670435 711812 533318 36366186
FDA SRS 1AVZ07U9S7
Guide to Pharmacology 4557
Human Metabolome Database HMDB00292
IBM Patent System C50464FC7A3FE382C2950AEA84FD2780
IBM Patents US20040009130 WO2001045638A2 US7709521 US20100069472 US20090048255 US20100248385 WO2006076034A2 WO1998023746A1 US20030195333 WO2003085700A2 US7582644 EP0856003B1 WO2005119640A2 US20060188507 US20050163708 EP1706019A1 US20060229267 WO2010046067A1 WO2002078524A2 US20070037729 WO2001006019A2 US20020045221 WO1998052553A1 WO2000074519A2 US6670326 EP1479768A1 WO2009124096A1 US20060134680 EP1221615A2 WO2001085783A2 WO2002080986A1 WO1997044362A1 US7081478 EP1152017A1 US20020010333 US20020142045 US20060154890 US20020102217 US5716987 EP0284686A1 WO2009061918A1 US20040115166 US20080306015 US6794391 US6506896 EP0136013B1 WO2004013304A2 US20050123942 US5231088 EP1165784A2 US20080274505 US20020022229 US7074569 US20050220799 WO2002077219A1 US4833146 WO2004083427A2 EP1830665A1 US4576947 EP1309620A2 EP0560354A1 US20030212080 WO2000006746A1 US7153871 EP1390053A2 WO1997004007A2 WO2002056833A2 US6900198 US20080213406 US20030198905 US20040018259 WO2007100618A2 WO2002008237A2 US7439417 EP2170401A1 US20090029399 WO2000062741A2 US6683166 EP0731379A1 US7649014 US5935553 EP0603769B1 US20040116332 EP0413278A2 US6358950 WO2004048596A2 US7060690 EP0456986A1 US6515113 WO2010101994A2 US7030235 WO2004103335A1 US20040147022 EP0650352A1 US20070208029 WO2007001398A2 WO2000010601A1 WO1999041412A1 EP1185692B1 EP1435394A1
KEGG Ligand C00385
Mcule MCULE-6687728468
MolPort MolPort-003-984-175 MolPort-002-132-115 MolPort-001-608-721
Nikkaji J2.371J
NMRShiftDB 20191749
PDBe XAN
PubChem 1188
PubChem: Thomson Pharma 15946662 15120174 16275634 16142320
Recon xan
SureChEMBL SCHEMBL4965
ZINC ZINC13517187

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/LRFVTYWOQMYALW-UHFFFAOYSA-N spacer
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