1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid

C13H18N4O4 — CID 82464642

IUPAC1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid
SMILESCCCn1c(=O)n(CC)c(=O)c2c1nc(C(=O)O)n2CC
InChIInChI=1S/C13H18N4O4/c1-4-7-17-9-8(11(18)16(6-3)13(17)21)15(5-2)10(14-9)12(19)20/h4-7H2,1-3H3,(H,19,20)
InChIKeyDPYWBNDXAWHDDV-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.51
Rot. Bonds5

About 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid

1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid (PubChem CID 82464642) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid.

Molecular Properties

Compound Name1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid
PubChem CID82464642
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid
SMILESCCCn1c(=O)n(CC)c(=O)c2c1nc(C(=O)O)n2CC
InChIInChI=1S/C13H18N4O4/c1-4-7-17-9-8(11(18)16(6-3)13(17)21)15(5-2)10(14-9)12(19)20/h4-7H2,1-3H3,(H,19,20)
InChIKeyDPYWBNDXAWHDDV-UHFFFAOYSA-N
XLogP0.51
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.51
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
3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464889
3-butyl-1-ethyl-8-(hydroxymethyl)-7-propylpurine-2,6-dione
CID 110882468
1,3,7-triethyl-8-(methylamino)purine-2,6-dione
CID 82464428
1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
CID 82463758
1-(2-amino-2-methylpropyl)-7-ethyl-8-methyl-3-propylpurine-2,6-dione
CID 82466600
7-ethyl-1-methyl-8-(methylamino)-3-propylpurine-2,6-dione
CID 82464656
8-(dicyclopropylmethyl)-7-ethyl-1,3-dipropylpurine-2,6-dione
CID 15667115
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
7-(2-aminoethyl)-1,3,8-triethylpurine-2,6-dione
CID 82466049
1-(2-aminoethyl)-3,7-diethyl-8-propylpurine-2,6-dione
CID 82466550
8-bromo-7-(3-chloropropyl)-1,3-dipropylpurine-2,6-dione
CID 91054825

Frequently Asked Questions

What is the IUPAC name of 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid?
The IUPAC name of 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid (CID 82464642) is 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid.
What is the SMILES notation for 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid?
The canonical SMILES for 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid is CCCn1c(=O)n(CC)c(=O)c2c1nc(C(=O)O)n2CC.
What is the InChIKey of 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid?
The InChIKey is DPYWBNDXAWHDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-4-7-17-9-8(11(18)16(6-3)13(17)21)15(5-2)10(14-9)12(19)20/h4-7H2,1-3H3,(H,19,20).
What are the key properties of 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid?
1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid has a molecular weight of 294.31 g/mol, XLogP of 0.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid is sourced from PubChem (CID 82464642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).