1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione

C12H16N4O2 — CID 118982062

IUPAC1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
SMILESCC(C)=CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H16N4O2/c1-7(2)5-6-8-13-9-10(14-8)15(3)12(18)16(4)11(9)17/h5H,6H2,1-4H3,(H,13,14)
InChIKeyYSHBCHKKOZQTHQ-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.47
Rot. Bonds2

About 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione

1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione (PubChem CID 118982062) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
PubChem CID118982062
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione
SMILESCC(C)=CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C12H16N4O2/c1-7(2)5-6-8-13-9-10(14-8)15(3)12(18)16(4)11(9)17/h5H,6H2,1-4H3,(H,13,14)
InChIKeyYSHBCHKKOZQTHQ-UHFFFAOYSA-N
XLogP0.47
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione (CID 118982062) is 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione is CC(C)=CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione?
The InChIKey is YSHBCHKKOZQTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-7(2)5-6-8-13-9-10(14-8)15(3)12(18)16(4)11(9)17/h5H,6H2,1-4H3,(H,13,14).
What are the key properties of 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione?
1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione has a molecular weight of 248.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-(3-methylbut-2-enyl)-7H-purine-2,6-dione is sourced from PubChem (CID 118982062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).