1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid

C11H14N4O4 — CID 82464410

IUPAC1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
SMILESCCn1c(=O)c2c(nc(C(=O)O)n2CC)n(C)c1=O
InChIInChI=1S/C11H14N4O4/c1-4-14-6-7(12-8(14)10(17)18)13(3)11(19)15(5-2)9(6)16/h4-5H2,1-3H3,(H,17,18)
InChIKeyMVXDPVPOKMXNRT-UHFFFAOYSA-N
MW266.26 g/mol
LogP-0.37
Rot. Bonds3

About 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid

1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid (PubChem CID 82464410) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid.

Molecular Properties

Compound Name1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
PubChem CID82464410
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
SMILESCCn1c(=O)c2c(nc(C(=O)O)n2CC)n(C)c1=O
InChIInChI=1S/C11H14N4O4/c1-4-14-6-7(12-8(14)10(17)18)13(3)11(19)15(5-2)9(6)16/h4-5H2,1-3H3,(H,17,18)
InChIKeyMVXDPVPOKMXNRT-UHFFFAOYSA-N
XLogP-0.37
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid
CID 82464642
3-butan-2-yl-7-ethyl-1-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464889
8-amino-1,7-diethyl-3-methylpurine-2,6-dione
CID 82464399
1,7-diethyl-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 82464413
8-(chloromethyl)-1-ethyl-3,7-dimethylpurine-2,6-dione
CID 71396865
calcium;hydride;1,3,7-trimethyl-2,6-dioxopurine-8-carboxylic acid
CID 173389056
1-ethyl-3,7-dimethyl-8-(trifluoromethyl)purine-2,6-dione
CID 86292478
1-(bromomethyl)-8-chloro-7-ethyl-3-methylpurine-2,6-dione
CID 67170826
2-[(7-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 27370820
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
8-(butan-2-ylamino)-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 16805287
1-(2-amino-2-methylpropyl)-7-ethyl-3,8-dimethylpurine-2,6-dione
CID 82466472

Frequently Asked Questions

What is the IUPAC name of 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid?
The IUPAC name of 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid (CID 82464410) is 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid.
What is the SMILES notation for 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid?
The canonical SMILES for 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid is CCn1c(=O)c2c(nc(C(=O)O)n2CC)n(C)c1=O.
What is the InChIKey of 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid?
The InChIKey is MVXDPVPOKMXNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-4-14-6-7(12-8(14)10(17)18)13(3)11(19)15(5-2)9(6)16/h4-5H2,1-3H3,(H,17,18).
What are the key properties of 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid?
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of -0.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid is sourced from PubChem (CID 82464410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).