9-methylpurine-8-carbaldehyde

C7H6N4O — CID 59036847

IUPAC9-methylpurine-8-carbaldehyde
SMILESCn1c(C=O)nc2cncnc21
InChIInChI=1S/C7H6N4O/c1-11-6(3-12)10-5-2-8-4-9-7(5)11/h2-4H,1H3
InChIKeyULZVACNTOJWFPF-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.18
Rot. Bonds1

About 9-methylpurine-8-carbaldehyde

9-methylpurine-8-carbaldehyde (PubChem CID 59036847) has the molecular formula C7H6N4O and a molecular weight of 162.15 g/mol. Its IUPAC name is 9-methylpurine-8-carbaldehyde.

Molecular Properties

Compound Name9-methylpurine-8-carbaldehyde
PubChem CID59036847
Molecular FormulaC7H6N4O
Molecular Weight162.15 g/mol
Exact Mass162.05
IUPAC Name9-methylpurine-8-carbaldehyde
SMILESCn1c(C=O)nc2cncnc21
InChIInChI=1S/C7H6N4O/c1-11-6(3-12)10-5-2-8-4-9-7(5)11/h2-4H,1H3
InChIKeyULZVACNTOJWFPF-UHFFFAOYSA-N
XLogP0.18
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-sulfanylpurine-8-carbaldehyde
CID 175186924
9-thiophen-2-ylpurine-8-carbaldehyde
CID 123331261
9-chloro-8-methylpurine
CID 174882940
7-chloro-1,5-dimethylbenzimidazole-2-carbaldehyde
CID 84621199
9-(2-chloropropan-2-yl)purine
CID 174393193
3-methylthieno[2,3-d]imidazole-2-carbaldehyde
CID 96633072
8-methylpyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 175780838
9-methoxypurine
CID 56998918
6-bromo-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 175780859
5-bromo-1,6-dimethylbenzimidazole-2-carbaldehyde
CID 141383403
6-chloro-1-methylbenzimidazole-2-carbaldehyde
CID 45078056
9-(3,5-dimethylphenyl)purine
CID 20740846

Frequently Asked Questions

What is the IUPAC name of 9-methylpurine-8-carbaldehyde?
The IUPAC name of 9-methylpurine-8-carbaldehyde (CID 59036847) is 9-methylpurine-8-carbaldehyde.
What is the SMILES notation for 9-methylpurine-8-carbaldehyde?
The canonical SMILES for 9-methylpurine-8-carbaldehyde is Cn1c(C=O)nc2cncnc21.
What is the InChIKey of 9-methylpurine-8-carbaldehyde?
The InChIKey is ULZVACNTOJWFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O/c1-11-6(3-12)10-5-2-8-4-9-7(5)11/h2-4H,1H3.
What are the key properties of 9-methylpurine-8-carbaldehyde?
9-methylpurine-8-carbaldehyde has a molecular weight of 162.15 g/mol, XLogP of 0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methylpurine-8-carbaldehyde is sourced from PubChem (CID 59036847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).