1-iodo-2,9-dimethylpurin-6-one

C7H7IN4O — CID 142107927

IUPAC1-iodo-2,9-dimethylpurin-6-one
SMILESCc1nc2c(ncn2C)c(=O)n1I
InChIInChI=1S/C7H7IN4O/c1-4-10-6-5(7(13)12(4)8)9-3-11(6)2/h3H,1-2H3
InChIKeyVEPPPYHDQSTRFF-UHFFFAOYSA-N
MW290.06 g/mol
LogP0.64
Rot. Bonds

About 1-iodo-2,9-dimethylpurin-6-one

1-iodo-2,9-dimethylpurin-6-one (PubChem CID 142107927) has the molecular formula C7H7IN4O and a molecular weight of 290.06 g/mol. Its IUPAC name is 1-iodo-2,9-dimethylpurin-6-one.

Molecular Properties

Compound Name1-iodo-2,9-dimethylpurin-6-one
PubChem CID142107927
Molecular FormulaC7H7IN4O
Molecular Weight290.06 g/mol
Exact Mass289.97
IUPAC Name1-iodo-2,9-dimethylpurin-6-one
SMILESCc1nc2c(ncn2C)c(=O)n1I
InChIInChI=1S/C7H7IN4O/c1-4-10-6-5(7(13)12(4)8)9-3-11(6)2/h3H,1-2H3
InChIKeyVEPPPYHDQSTRFF-UHFFFAOYSA-N
XLogP0.64
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.06
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-iodo-2,9-dimethylpurin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,2,9-trimethylpurin-6-one
CID 59886903
2-chloro-1,9-dimethylpurin-6-one
CID 127263212
1,2-diamino-9-methylpurin-6-one
CID 119097345
1,9-dimethyl-2-(4-methylphenyl)purin-6-one
CID 102235387
5-amino-3-methylimidazo[4,5-d][1,3]oxazin-7-one
CID 139493621
7-chloro-3,5-dimethylimidazo[4,5-b]pyridine
CID 83680448
1-(4-chlorophenyl)-9-methyl-2-(3-methylbutyl)purin-6-one
CID 69080388
2-[(1R,5S)-3-bicyclo[3.1.0]hexanyl]-1-(5-chloropyrazin-2-yl)-9-methylpurin-6-one
CID 89141503
5,7-dichloro-3-methylimidazo[4,5-b]pyridine
CID 59696154
5-iodo-3,6-dimethylpyrimidin-4-one
CID 66342888
2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
CID 24958636
9-methyl-6-(methylamino)purine-2-carbonitrile
CID 22972476

Frequently Asked Questions

What is the IUPAC name of 1-iodo-2,9-dimethylpurin-6-one?
The IUPAC name of 1-iodo-2,9-dimethylpurin-6-one (CID 142107927) is 1-iodo-2,9-dimethylpurin-6-one.
What is the SMILES notation for 1-iodo-2,9-dimethylpurin-6-one?
The canonical SMILES for 1-iodo-2,9-dimethylpurin-6-one is Cc1nc2c(ncn2C)c(=O)n1I.
What is the InChIKey of 1-iodo-2,9-dimethylpurin-6-one?
The InChIKey is VEPPPYHDQSTRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IN4O/c1-4-10-6-5(7(13)12(4)8)9-3-11(6)2/h3H,1-2H3.
What are the key properties of 1-iodo-2,9-dimethylpurin-6-one?
1-iodo-2,9-dimethylpurin-6-one has a molecular weight of 290.06 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-2,9-dimethylpurin-6-one is sourced from PubChem (CID 142107927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).