3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid

C16H26N4O4 — CID 74570315

IUPAC3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
SMILESCCCCN1C(=O)NC(=O)C2C1N=C(CCC(=O)O)N2CCCC
InChIInChI=1S/C16H26N4O4/c1-3-5-9-19-11(7-8-12(21)22)17-14-13(19)15(23)18-16(24)20(14)10-6-4-2/h13-14H,3-10H2,1-2H3,(H,21,22)(H,18,23,24)
InChIKeyASHNXRACCCPGRW-UHFFFAOYSA-N
MW338.41 g/mol
LogP1.41
Rot. Bonds9

About 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid

3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid (PubChem CID 74570315) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
PubChem CID74570315
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
SMILESCCCCN1C(=O)NC(=O)C2C1N=C(CCC(=O)O)N2CCCC
InChIInChI=1S/C16H26N4O4/c1-3-5-9-19-11(7-8-12(21)22)17-14-13(19)15(23)18-16(24)20(14)10-6-4-2/h13-14H,3-10H2,1-2H3,(H,21,22)(H,18,23,24)
InChIKeyASHNXRACCCPGRW-UHFFFAOYSA-N
XLogP1.41
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 75609018
3-[(3-methyl-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 78206844
7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303122
8-(dimethylamino)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78303009
8-ethylsulfanyl-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78302970
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304619
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
1-butyl-5-ethoxyimidazolidine-2,4-dione
CID 18425970
3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304342
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
3-methyl-7-pentyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 78302977

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid?
The IUPAC name of 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid (CID 74570315) is 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid.
What is the SMILES notation for 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid?
The canonical SMILES for 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid is CCCCN1C(=O)NC(=O)C2C1N=C(CCC(=O)O)N2CCCC.
What is the InChIKey of 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid?
The InChIKey is ASHNXRACCCPGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-3-5-9-19-11(7-8-12(21)22)17-14-13(19)15(23)18-16(24)20(14)10-6-4-2/h13-14H,3-10H2,1-2H3,(H,21,22)(H,18,23,24).
What are the key properties of 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid?
3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid has a molecular weight of 338.41 g/mol, XLogP of 1.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid is sourced from PubChem (CID 74570315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).