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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1738722
CHEMBL1738722
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C4H7N5

Additional synonyms for CHEMBL1738722 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nc(N)nc(N)n1
Standard InChI InChI=1S/C4H7N5/c1-2-7-3(5)9-4(6)8-2/h1H3,(H4,5,6,7,8,9)
Standard InChI Key NJYZCEFQAIUHSD-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1738722

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
125.1 125.0701 -0.66 0 90.71 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 5 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.49 .89 .89 1 9 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL1738722. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NJYZCEFQAIUHSD-UHFFFAOYSA-N
PubChem SID: 144208364

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1738722



ACToR 542-02-9
ChEBI 72475
ChemicalBook CB7365296
eMolecules 505427
EPA CompTox Dashboard DTXSID5029186
IBM Patent System 0034868E9ADD4F276D955986040C3613
Mcule MCULE-5438576046
MolPort MolPort-001-764-848
Nikkaji J39.662A
NMRShiftDB 20096883
PDBe 3AW
PubChem 10949
PubChem: Thomson Pharma 15535985
SureChEMBL SCHEMBL19903723 SCHEMBL36733
ZINC ZINC000001555389

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