7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide

C7H11IN4O — CID 71360270

IUPAC7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
SMILESCN1CN(C)C2=C1N=C[NH2+]C2=O.[I-]
InChIInChI=1S/C7H10N4O.HI/c1-10-4-11(2)6-5(10)7(12)9-3-8-6;/h3H,4H2,1-2H3,(H,8,9,12);1H
InChIKeyBEAPQPIEXJFPQR-UHFFFAOYSA-N
MW294.10 g/mol
LogP-4.87
Rot. Bonds

About 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide

7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide (PubChem CID 71360270) has the molecular formula C7H11IN4O and a molecular weight of 294.10 g/mol. Its IUPAC name is 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide.

Molecular Properties

Compound Name7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
PubChem CID71360270
Molecular FormulaC7H11IN4O
Molecular Weight294.10 g/mol
Exact Mass294.00
IUPAC Name7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide
SMILESCN1CN(C)C2=C1N=C[NH2+]C2=O.[I-]
InChIInChI=1S/C7H10N4O.HI/c1-10-4-11(2)6-5(10)7(12)9-3-8-6;/h3H,4H2,1-2H3,(H,8,9,12);1H
InChIKeyBEAPQPIEXJFPQR-UHFFFAOYSA-N
XLogP-4.87
TPSA52.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.10
LogP ≤ 5-4.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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N-cyclopentyl-1-methylimidazole-2-carboxamide
CID 78994269
1,5-dimethyl-1,5-diazocane-2,6-dione;molecular iodine
CID 160619641
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CID 138857492
9-ethoxyimino-1,3-dimethyl-2H-benzo[f]benzimidazol-4-one
CID 175946662
5-methyl-2,3,6,7-tetrahydro-1,5-diazonine-4,8-dione
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1,3-dimethylimidazolidin-2-one;hydrate
CID 68782599
1,3-dimethyl-9-(2-methylpropoxyimino)-2H-benzo[f]benzimidazol-4-one
CID 175949133

Frequently Asked Questions

What is the IUPAC name of 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide?
The IUPAC name of 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide (CID 71360270) is 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide.
What is the SMILES notation for 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide?
The canonical SMILES for 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide is CN1CN(C)C2=C1N=C[NH2+]C2=O.[I-].
What is the InChIKey of 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide?
The InChIKey is BEAPQPIEXJFPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O.HI/c1-10-4-11(2)6-5(10)7(12)9-3-8-6;/h3H,4H2,1-2H3,(H,8,9,12);1H.
What are the key properties of 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide?
7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide has a molecular weight of 294.10 g/mol, XLogP of -4.87, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dimethyl-1,8-dihydropurin-1-ium-6-one iodide is sourced from PubChem (CID 71360270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).