8-butanoyl-1,3,7-trimethylpurine-2,6-dione

C12H16N4O3 — CID 15928600

IUPAC8-butanoyl-1,3,7-trimethylpurine-2,6-dione
SMILESCCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C12H16N4O3/c1-5-6-7(17)9-13-10-8(14(9)2)11(18)16(4)12(19)15(10)3/h5-6H2,1-4H3
InChIKeyNHCJVGHYDXXGJY-UHFFFAOYSA-N
MW264.28 g/mol
LogP-0.05
Rot. Bonds3

About 8-butanoyl-1,3,7-trimethylpurine-2,6-dione

8-butanoyl-1,3,7-trimethylpurine-2,6-dione (PubChem CID 15928600) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 8-butanoyl-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-butanoyl-1,3,7-trimethylpurine-2,6-dione
PubChem CID15928600
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name8-butanoyl-1,3,7-trimethylpurine-2,6-dione
SMILESCCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C
InChIInChI=1S/C12H16N4O3/c1-5-6-7(17)9-13-10-8(14(9)2)11(18)16(4)12(19)15(10)3/h5-6H2,1-4H3
InChIKeyNHCJVGHYDXXGJY-UHFFFAOYSA-N
XLogP-0.05
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-trimethyl-8-propanoylpurine-2,6-dione
CID 15928599
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
N,1,3,7-tetramethyl-N-(2-methylnonan-4-yl)-2,6-dioxopurine-8-carboxamide
CID 153454333
8-[[(2S)-butan-2-yl]amino]-1,3,7-trimethylpurine-2,6-dione
CID 40535568
2-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 567556
1,3,7-trimethyl-8-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfanylmethylsulfanyl]purine-2,6-dione
CID 3573251
8-bromo-1,3-dimethyl-7-nonylpurine-2,6-dione
CID 82018549
8-bromo-7-heptyl-1,3-dimethylpurine-2,6-dione
CID 3137699
8-(2-aminoethylsulfanyl)-1,3,7-trimethylpurine-2,6-dione
CID 22994
(1,3,7-trimethyl-2,6-dioxopurin-8-yl)-λ2-plumbane
CID 173012606
8-[2-(diethylamino)ethylamino]-1,3,7-trimethylpurine-2,6-dione
CID 702626
7-heptyl-1,3-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 2967939

Frequently Asked Questions

What is the IUPAC name of 8-butanoyl-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-butanoyl-1,3,7-trimethylpurine-2,6-dione (CID 15928600) is 8-butanoyl-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-butanoyl-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-butanoyl-1,3,7-trimethylpurine-2,6-dione is CCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1C.
What is the InChIKey of 8-butanoyl-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is NHCJVGHYDXXGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-5-6-7(17)9-13-10-8(14(9)2)11(18)16(4)12(19)15(10)3/h5-6H2,1-4H3.
What are the key properties of 8-butanoyl-1,3,7-trimethylpurine-2,6-dione?
8-butanoyl-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 264.28 g/mol, XLogP of -0.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butanoyl-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 15928600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).