4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid

C13H17N5O4 — CID 75118149

IUPAC4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCC(=O)O
InChIInChI=1S/C13H17N5O4/c1-7-6-18-9-10(16(2)13(22)15-11(9)21)14-12(18)17(7)5-3-4-8(19)20/h6,9-10H,3-5H2,1-2H3,(H,19,20)(H,15,21,22)
InChIKeyPLTJLMNGDQEAML-UHFFFAOYSA-N
MW307.31 g/mol
LogP-0.42
Rot. Bonds4

About 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid

4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid (PubChem CID 75118149) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid
PubChem CID75118149
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCC(=O)O
InChIInChI=1S/C13H17N5O4/c1-7-6-18-9-10(16(2)13(22)15-11(9)21)14-12(18)17(7)5-3-4-8(19)20/h6,9-10H,3-5H2,1-2H3,(H,19,20)(H,15,21,22)
InChIKeyPLTJLMNGDQEAML-UHFFFAOYSA-N
XLogP-0.42
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid with MolForge

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Related Compounds

6-[2-(Butylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73284103
6-[2-(Dimethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74441810
6-Butan-2-yl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74483301
6-[3-(Dimethylamino)propyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 74710167
2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid
CID 74776503
5-Amino-2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-5-oxopentanoic acid
CID 75118150
2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid
CID 75271787
3-(3-Methyl-2,6-dioxo-7-prop-2-enyl-4,5-dihydropurin-8-yl)propanoic acid
CID 78203600
6-Butyl-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78368241
4,7-Dimethyl-6-propyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369155
6-[2-(Diethylamino)ethyl]-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369238
6-(3-Hydroxypropyl)-4,7-dimethyl-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 78369319

Frequently Asked Questions

What is the IUPAC name of 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid?
The IUPAC name of 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid (CID 75118149) is 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid.
What is the SMILES notation for 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid?
The canonical SMILES for 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CCCC(=O)O.
What is the InChIKey of 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid?
The InChIKey is PLTJLMNGDQEAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-7-6-18-9-10(16(2)13(22)15-11(9)21)14-12(18)17(7)5-3-4-8(19)20/h6,9-10H,3-5H2,1-2H3,(H,19,20)(H,15,21,22).
What are the key properties of 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid?
4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid has a molecular weight of 307.31 g/mol, XLogP of -0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid is sourced from PubChem (CID 75118149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).