purine-9-carbaldehyde

C6H4N4O — CID 45080061

IUPACpurine-9-carbaldehyde
SMILESO=Cn1cnc2cncnc21
InChIInChI=1S/C6H4N4O/c11-4-10-3-9-5-1-7-2-8-6(5)10/h1-4H
InChIKeyNWTTWBRNVZBILQ-UHFFFAOYSA-N
MW148.12 g/mol
LogP-0.14
Rot. Bonds1

About purine-9-carbaldehyde

purine-9-carbaldehyde (PubChem CID 45080061) has the molecular formula C6H4N4O and a molecular weight of 148.12 g/mol. Its IUPAC name is purine-9-carbaldehyde.

Molecular Properties

Compound Namepurine-9-carbaldehyde
PubChem CID45080061
Molecular FormulaC6H4N4O
Molecular Weight148.12 g/mol
Exact Mass148.04
IUPAC Namepurine-9-carbaldehyde
SMILESO=Cn1cnc2cncnc21
InChIInChI=1S/C6H4N4O/c11-4-10-3-9-5-1-7-2-8-6(5)10/h1-4H
InChIKeyNWTTWBRNVZBILQ-UHFFFAOYSA-N
XLogP-0.14
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.12
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of purine-9-carbaldehyde?
The IUPAC name of purine-9-carbaldehyde (CID 45080061) is purine-9-carbaldehyde.
What is the SMILES notation for purine-9-carbaldehyde?
The canonical SMILES for purine-9-carbaldehyde is O=Cn1cnc2cncnc21.
What is the InChIKey of purine-9-carbaldehyde?
The InChIKey is NWTTWBRNVZBILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O/c11-4-10-3-9-5-1-7-2-8-6(5)10/h1-4H.
What are the key properties of purine-9-carbaldehyde?
purine-9-carbaldehyde has a molecular weight of 148.12 g/mol, XLogP of -0.14, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for purine-9-carbaldehyde is sourced from PubChem (CID 45080061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).