8-oxo-7H-purine-9-carbaldehyde

C6H4N4O2 — CID 91074982

IUPAC8-oxo-7H-purine-9-carbaldehyde
SMILESO=Cn1c(=O)[nH]c2cncnc21
InChIInChI=1S/C6H4N4O2/c11-3-10-5-4(9-6(10)12)1-7-2-8-5/h1-3H,(H,9,12)
InChIKeyNSERCRYTIBYGQC-UHFFFAOYSA-N
MW164.12 g/mol
LogP-0.84
Rot. Bonds1

About 8-oxo-7H-purine-9-carbaldehyde

8-oxo-7H-purine-9-carbaldehyde (PubChem CID 91074982) has the molecular formula C6H4N4O2 and a molecular weight of 164.12 g/mol. Its IUPAC name is 8-oxo-7H-purine-9-carbaldehyde.

Molecular Properties

Compound Name8-oxo-7H-purine-9-carbaldehyde
PubChem CID91074982
Molecular FormulaC6H4N4O2
Molecular Weight164.12 g/mol
Exact Mass164.03
IUPAC Name8-oxo-7H-purine-9-carbaldehyde
SMILESO=Cn1c(=O)[nH]c2cncnc21
InChIInChI=1S/C6H4N4O2/c11-3-10-5-4(9-6(10)12)1-7-2-8-5/h1-3H,(H,9,12)
InChIKeyNSERCRYTIBYGQC-UHFFFAOYSA-N
XLogP-0.84
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.12
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
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 8-oxo-7H-purine-9-carbaldehyde?
The IUPAC name of 8-oxo-7H-purine-9-carbaldehyde (CID 91074982) is 8-oxo-7H-purine-9-carbaldehyde.
What is the SMILES notation for 8-oxo-7H-purine-9-carbaldehyde?
The canonical SMILES for 8-oxo-7H-purine-9-carbaldehyde is O=Cn1c(=O)[nH]c2cncnc21.
What is the InChIKey of 8-oxo-7H-purine-9-carbaldehyde?
The InChIKey is NSERCRYTIBYGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4O2/c11-3-10-5-4(9-6(10)12)1-7-2-8-5/h1-3H,(H,9,12).
What are the key properties of 8-oxo-7H-purine-9-carbaldehyde?
8-oxo-7H-purine-9-carbaldehyde has a molecular weight of 164.12 g/mol, XLogP of -0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-7H-purine-9-carbaldehyde is sourced from PubChem (CID 91074982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).