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

C17H28N4O4 — CID 78333346

IUPAC3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid
SMILESCCCCCN1C(CCC(=O)O)=NC2C1C(=O)NC(=O)N2CCCC
InChIInChI=1S/C17H28N4O4/c1-3-5-7-11-20-12(8-9-13(22)23)18-15-14(20)16(24)19-17(25)21(15)10-6-4-2/h14-15H,3-11H2,1-2H3,(H,22,23)(H,19,24,25)
InChIKeyUJZNRMDZRFOSCL-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.80
Rot. Bonds10

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

3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid (PubChem CID 78333346) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid
PubChem CID78333346
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid
SMILESCCCCCN1C(CCC(=O)O)=NC2C1C(=O)NC(=O)N2CCCC
InChIInChI=1S/C17H28N4O4/c1-3-5-7-11-20-12(8-9-13(22)23)18-15-14(20)16(24)19-17(25)21(15)10-6-4-2/h14-15H,3-11H2,1-2H3,(H,22,23)(H,19,24,25)
InChIKeyUJZNRMDZRFOSCL-UHFFFAOYSA-N
XLogP1.80
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(3-Methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid
CID 45024292
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
3-(3,7-Dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
CID 74570315
2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74688301
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)butanoic acid
CID 74691330
8-Butyl-7-ethyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 75609018
2-[8-(butan-2-ylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 77115485
4-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-2-ethylbutanoic acid
CID 78070185
4-(1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)butanoic acid
CID 78169596
3-(3-Methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid
CID 78203600
2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 167999605

Frequently Asked Questions

What is the IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid?
The IUPAC name of 3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid (CID 78333346) is 3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid.
What is the SMILES notation for 3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid?
The canonical SMILES for 3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid is CCCCCN1C(CCC(=O)O)=NC2C1C(=O)NC(=O)N2CCCC.
What is the InChIKey of 3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid?
The InChIKey is UJZNRMDZRFOSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4/c1-3-5-7-11-20-12(8-9-13(22)23)18-15-14(20)16(24)19-17(25)21(15)10-6-4-2/h14-15H,3-11H2,1-2H3,(H,22,23)(H,19,24,25).
What are the key properties of 3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid?
3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid has a molecular weight of 352.44 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid is sourced from PubChem (CID 78333346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).