1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid

C11H14N4O4 — CID 82463758

IUPAC1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
SMILESCCCn1c(C(=O)O)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C11H14N4O4/c1-4-5-15-7(10(17)18)12-6-8(15)13(2)11(19)14(3)9(6)16/h4-5H2,1-3H3,(H,17,18)
InChIKeyODMDXXHAHHXVCE-UHFFFAOYSA-N
MW266.26 g/mol
LogP-0.46
Rot. Bonds3

About 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid

1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid (PubChem CID 82463758) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
PubChem CID82463758
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid
SMILESCCCn1c(C(=O)O)nc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C11H14N4O4/c1-4-5-15-7(10(17)18)12-6-8(15)13(2)11(19)14(3)9(6)16/h4-5H2,1-3H3,(H,17,18)
InChIKeyODMDXXHAHHXVCE-UHFFFAOYSA-N
XLogP-0.46
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 ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dimethyl-8-(methylamino)-9-propylpurine-2,6-dione
CID 82463756
2-[(9-ethyl-1,3-dimethyl-2,6-dioxopurin-8-yl)amino]acetic acid
CID 82463719
8-(3-aminopropyl)-1,3-dimethyl-9-propylpurine-2,6-dione
CID 82463751
8-amino-9-butyl-1,3-dimethylpurine-2,6-dione
CID 82463788
1,3-dimethyl-8-piperidin-4-yl-9-propylpurine-2,6-dione
CID 82463753
1,7-diethyl-2,6-dioxo-3-propylpurine-8-carboxylic acid
CID 82464642
8-(aminomethyl)-9-ethyl-1,3-dimethylpurine-2,6-dione
CID 82463698
8-bromo-9-(3-hydroxypropyl)-1,3-dimethylpurine-2,6-dione
CID 111126928
9-ethyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 82463704
4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
CID 82463679
8-(bromomethyl)-1,3,9-trimethylpurine-2,6-dione
CID 82463686
1,7-diethyl-3-methyl-2,6-dioxopurine-8-carboxylic acid
CID 82464410

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid?
The IUPAC name of 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid (CID 82463758) is 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid is CCCn1c(C(=O)O)nc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid?
The InChIKey is ODMDXXHAHHXVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-4-5-15-7(10(17)18)12-6-8(15)13(2)11(19)14(3)9(6)16/h4-5H2,1-3H3,(H,17,18).
What are the key properties of 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid?
1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid has a molecular weight of 266.26 g/mol, XLogP of -0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-2,6-dioxo-9-propylpurine-8-carboxylic acid is sourced from PubChem (CID 82463758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).