6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde

C12H14N4O2 — CID 153403283

IUPAC6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde
SMILESCc1ncnc2c1nc(C=O)n2C1CCCCO1
InChIInChI=1S/C12H14N4O2/c1-8-11-12(14-7-13-8)16(9(6-17)15-11)10-4-2-3-5-18-10/h6-7,10H,2-5H2,1H3
InChIKeyTWXQFPWFHQXDQS-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.65
Rot. Bonds2

About 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde

6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde (PubChem CID 153403283) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde.

Molecular Properties

Compound Name6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde
PubChem CID153403283
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde
SMILESCc1ncnc2c1nc(C=O)n2C1CCCCO1
InChIInChI=1S/C12H14N4O2/c1-8-11-12(14-7-13-8)16(9(6-17)15-11)10-4-2-3-5-18-10/h6-7,10H,2-5H2,1H3
InChIKeyTWXQFPWFHQXDQS-UHFFFAOYSA-N
XLogP1.65
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-9-(oxan-2-yl)purine-8-carbaldehyde
CID 146349551
6-chloro-8-methyl-9-[(2R)-oxan-2-yl]purine
CID 129389721
6-benzyl-8-methyl-9-(oxan-2-yl)purine
CID 170077319
8-(3-methylbutoxy)-9-[(2R)-oxan-2-yl]purin-6-amine
CID 69089530
3-methyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 57355918
8-methyl-9-(oxan-2-yl)purine
CID 133062486
9-(oxan-2-yl)-6-propan-2-ylpurine
CID 15277787
8-chloro-6-(4-methylpent-3-en-1-ynyl)-9-(oxan-2-yl)purine
CID 101335393
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804
8-(methoxymethyl)-9-(oxan-2-yl)-6-phenylmethoxypurine
CID 153402974
N-methyl-1-[4-[9-(oxan-2-yl)purin-6-yl]phenyl]methanamine;4-[9-(oxan-2-yl)purin-6-yl]benzaldehyde
CID 157497420
6-(2,2-dimethylpropyl)-9-(oxan-2-yl)purine
CID 15277786

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde?
The IUPAC name of 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde (CID 153403283) is 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde.
What is the SMILES notation for 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde?
The canonical SMILES for 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde is Cc1ncnc2c1nc(C=O)n2C1CCCCO1.
What is the InChIKey of 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde?
The InChIKey is TWXQFPWFHQXDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-8-11-12(14-7-13-8)16(9(6-17)15-11)10-4-2-3-5-18-10/h6-7,10H,2-5H2,1H3.
What are the key properties of 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde?
6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde has a molecular weight of 246.27 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-(oxan-2-yl)purine-8-carbaldehyde is sourced from PubChem (CID 153403283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).