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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL226395
CHEMBL226395
Compound Name METHYLGUANINE
ChEMBL Synonyms 6-O-Methylguanine
Max Phase 0
Trade Names
Molecular Formula C6H7N5O

Additional synonyms for CHEMBL226395 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1nc(N)nc2nc[nH]c12
Standard InChI InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2H,1H3,(H3 ...
Download InChI
Standard InChI Key BXJHWYVXLGLDMZ-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL226395

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
165.2 165.0651 0.06 1 89.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.74 3.51 .65 .65 2 12 0.62

Structural Alerts

There are 1 structural alerts for CHEMBL226395. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BXJHWYVXLGLDMZ-UHFFFAOYSA-N
PubChem SID: 144210164 SID: 49674563 SID: 545213
Wikipedia 6-O-Methylguanine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL226395



ACToR 20535-83-5
BindingDB 5470
Brenda 125159 152450 143545 135388
ChEBI 20689
eMolecules 501049 1972039
EPA CompTox Dashboard DTXSID9049405
FDA SRS 9B710FV2AE
IBM Patent System 829AD6CD1D4C600B2D5537DEC6756FC5 E44C37118A6949874D241A2E651BA2BB 6431753C64515AC632AF35FF71C0A019
Mcule MCULE-4539018382
MolPort MolPort-001-767-775 MolPort-003-984-177
Nikkaji J122.003I
PDBe 6GO
PubChem 65275
PubChem: Thomson Pharma 15363971
SureChEMBL SCHEMBL231097
ZINC ZINC000004770610

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