7H-purine-8-carbaldehyde

C6H4N4O — CID 548806

IUPAC7H-purine-8-carbaldehyde
SMILESO=Cc1nc2ncncc2[nH]1
InChIInChI=1S/C6H4N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1-3H,(H,7,8,9,10)
InChIKeyCBAXVPCTBZORMR-UHFFFAOYSA-N
MW148.12 g/mol
LogP0.17
Rot. Bonds1

About 7H-purine-8-carbaldehyde

7H-purine-8-carbaldehyde (PubChem CID 548806) has the molecular formula C6H4N4O and a molecular weight of 148.12 g/mol. Its IUPAC name is 7H-purine-8-carbaldehyde.

Molecular Properties

Compound Name7H-purine-8-carbaldehyde
PubChem CID548806
Molecular FormulaC6H4N4O
Molecular Weight148.12 g/mol
Exact Mass148.04
IUPAC Name7H-purine-8-carbaldehyde
SMILESO=Cc1nc2ncncc2[nH]1
InChIInChI=1S/C6H4N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1-3H,(H,7,8,9,10)
InChIKeyCBAXVPCTBZORMR-UHFFFAOYSA-N
XLogP0.17
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7H-purine-8-carbaldehyde?
The IUPAC name of 7H-purine-8-carbaldehyde (CID 548806) is 7H-purine-8-carbaldehyde.
What is the SMILES notation for 7H-purine-8-carbaldehyde?
The canonical SMILES for 7H-purine-8-carbaldehyde is O=Cc1nc2ncncc2[nH]1.
What is the InChIKey of 7H-purine-8-carbaldehyde?
The InChIKey is CBAXVPCTBZORMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O/c11-2-5-9-4-1-7-3-8-6(4)10-5/h1-3H,(H,7,8,9,10).
What are the key properties of 7H-purine-8-carbaldehyde?
7H-purine-8-carbaldehyde has a molecular weight of 148.12 g/mol, XLogP of 0.17, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-purine-8-carbaldehyde is sourced from PubChem (CID 548806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).