3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid

C13H18N4O4 — CID 82464889

IUPAC3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
SMILESCCC(C)n1c(=O)n(C)c(=O)c2c1nc(C(=O)O)n2CC
InChIInChI=1S/C13H18N4O4/c1-5-7(3)17-9-8(11(18)15(4)13(17)21)16(6-2)10(14-9)12(19)20/h7H,5-6H2,1-4H3,(H,19,20)
InChIKeyHJSJCJKYBRPCLR-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.59
Rot. Bonds4

About 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid

3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid (PubChem CID 82464889) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid.

Molecular Properties

Compound Name3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
PubChem CID82464889
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
SMILESCCC(C)n1c(=O)n(C)c(=O)c2c1nc(C(=O)O)n2CC
InChIInChI=1S/C13H18N4O4/c1-5-7(3)17-9-8(11(18)15(4)13(17)21)16(6-2)10(14-9)12(19)20/h7H,5-6H2,1-4H3,(H,19,20)
InChIKeyHJSJCJKYBRPCLR-UHFFFAOYSA-N
XLogP0.59
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410
1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid
CID 82464642
8-amino-3-butan-2-yl-1,7-dimethylpurine-2,6-dione
CID 82464848
2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid
CID 82464524
3-butan-2-yl-8-(ethylamino)-1,7-dimethylpurine-2,6-dione
CID 82464855
2-(7-butan-2-yl-1-methyl-2,6-dioxo-8-piperazin-1-ylpurin-3-yl)propanoic acid
CID 10474792
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
3-butan-2-yl-1,7-diethyl-8-(ethylamino)purine-2,6-dione
CID 82464902
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
7-ethyl-8-(ethylamino)-1-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464522
1-(2-aminoethyl)-3-butan-2-yl-7-methyl-8-propan-2-ylpurine-2,6-dione
CID 82466394
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid?
The IUPAC name of 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid (CID 82464889) is 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid.
What is the SMILES notation for 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid?
The canonical SMILES for 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid is CCC(C)n1c(=O)n(C)c(=O)c2c1nc(C(=O)O)n2CC.
What is the InChIKey of 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid?
The InChIKey is HJSJCJKYBRPCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-5-7(3)17-9-8(11(18)15(4)13(17)21)16(6-2)10(14-9)12(19)20/h7H,5-6H2,1-4H3,(H,19,20).
What are the key properties of 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid?
3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid is sourced from PubChem (CID 82464889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).