3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione

C11H16N4O2 — CID 70556316

IUPAC3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C11H16N4O2/c1-6(2)5-7-12-9-8(14(7)3)10(16)13-11(17)15(9)4/h6H,5H2,1-4H3,(H,13,16,17)
InChIKeyARWHCOTWMZLZSZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.16
Rot. Bonds2

About 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione

3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione (PubChem CID 70556316) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione.

Molecular Properties

Compound Name3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
PubChem CID70556316
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione
SMILESCC(C)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C11H16N4O2/c1-6(2)5-7-12-9-8(14(7)3)10(16)13-11(17)15(9)4/h6H,5H2,1-4H3,(H,13,16,17)
InChIKeyARWHCOTWMZLZSZ-UHFFFAOYSA-N
XLogP0.16
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-(6-hydroxyheptyl)-3,7-dimethylpurine-2,6-dione
CID 67735598
3-methyl-7-(2-methylpropyl)-8-propylpurine-2,6-dione
CID 123864477
8-(8-hydroxyoctyl)-3,7-dimethylpurine-2,6-dione
CID 67735594
8-(1-aminoethyl)-3,7-dimethylpurine-2,6-dione
CID 82463947
3,7-dimethyl-8-tridec-12-enylpurine-2,6-dione
CID 67735390
8-amino-7-[(2R)-butan-2-yl]-3-methylpurine-2,6-dione
CID 776144
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
3,7-dimethyl-8-[(9Z,12Z)-octadeca-9,12-dienyl]purine-2,6-dione
CID 67735435
8-[(dibenzylamino)methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 4974402
8-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-3-methyl-7-(2-methylpropyl)purine-2,6-dione
CID 28874864
3-methyl-7-(3-methylbutyl)-8-(phenylsulfanylmethyl)purine-2,6-dione
CID 23940334
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione?
The IUPAC name of 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione (CID 70556316) is 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione.
What is the SMILES notation for 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione?
The canonical SMILES for 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione is CC(C)Cc1nc2c(c(=O)[nH]c(=O)n2C)n1C.
What is the InChIKey of 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione?
The InChIKey is ARWHCOTWMZLZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-6(2)5-7-12-9-8(14(7)3)10(16)13-11(17)15(9)4/h6H,5H2,1-4H3,(H,13,16,17).
What are the key properties of 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione?
3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione has a molecular weight of 236.27 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-8-(2-methylpropyl)purine-2,6-dione is sourced from PubChem (CID 70556316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).