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

C12H16N4O4 — CID 78203600

IUPAC3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid
SMILESC=CCN1C(CCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H16N4O4/c1-3-6-16-7(4-5-8(17)18)13-10-9(16)11(19)14-12(20)15(10)2/h3,9-10H,1,4-6H2,2H3,(H,17,18)(H,14,19,20)
InChIKeyPAODIIUYWJAWJE-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.37
Rot. Bonds5

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

3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid (PubChem CID 78203600) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is 3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid
PubChem CID78203600
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid
SMILESC=CCN1C(CCC(=O)O)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C12H16N4O4/c1-3-6-16-7(4-5-8(17)18)13-10-9(16)11(19)14-12(20)15(10)2/h3,9-10H,1,4-6H2,2H3,(H,17,18)(H,14,19,20)
InChIKeyPAODIIUYWJAWJE-UHFFFAOYSA-N
XLogP-0.37
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,7-Dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
CID 74570315
4-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid
CID 75118149
8-(butan-2-ylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 78204419
1,3-dimethyl-8-(prop-2-enylamino)-7-propyl-5H-purin-7-ium-2,6-dione
CID 78304310
1,3-dimethyl-7-prop-2-enyl-8-(prop-2-enylamino)-5H-purin-7-ium-2,6-dione
CID 78304339
3-(3-Butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid
CID 78333346
8-(ethylamino)-1,3-dimethyl-7-prop-2-enyl-5H-purin-7-ium-2,6-dione
CID 133568066

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid (CID 78203600) is 3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid is C=CCN1C(CCC(=O)O)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid?
The InChIKey is PAODIIUYWJAWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-3-6-16-7(4-5-8(17)18)13-10-9(16)11(19)14-12(20)15(10)2/h3,9-10H,1,4-6H2,2H3,(H,17,18)(H,14,19,20).
What are the key properties of 3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid?
3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid is sourced from PubChem (CID 78203600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).