2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid

C14H19N5O4 — CID 75271787

IUPAC2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1C(C(=O)O)C(C)C
InChIInChI=1S/C14H19N5O4/c1-6(2)8(12(21)22)19-7(3)5-18-9-10(15-13(18)19)17(4)14(23)16-11(9)20/h5-6,8-10H,1-4H3,(H,21,22)(H,16,20,23)
InChIKeyWBBJJQWRNMDAIF-UHFFFAOYSA-N
MW321.34 g/mol
LogP-0.18
Rot. Bonds3

About 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid

2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid (PubChem CID 75271787) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid
PubChem CID75271787
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid
SMILESCC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1C(C(=O)O)C(C)C
InChIInChI=1S/C14H19N5O4/c1-6(2)8(12(21)22)19-7(3)5-18-9-10(15-13(18)19)17(4)14(23)16-11(9)20/h5-6,8-10H,1-4H3,(H,21,22)(H,16,20,23)
InChIKeyWBBJJQWRNMDAIF-UHFFFAOYSA-N
XLogP-0.18
TPSA105.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic 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

4,7-Dimethyl-6-(2-methylpropyl)-4a,9a-dihydropurino[7,8-a]imidazole-1,3-dione
CID 73256962
2-(4,7,8-Trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid
CID 74776501
2-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid
CID 74776503
Methyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 75117408
4-(4,7-Dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)butanoic acid
CID 75118149
5-Amino-2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-5-oxopentanoic acid
CID 75118150
Ethyl 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetate
CID 78415749

Frequently Asked Questions

What is the IUPAC name of 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid (CID 75271787) is 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1C(C(=O)O)C(C)C.
What is the InChIKey of 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid?
The InChIKey is WBBJJQWRNMDAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-6(2)8(12(21)22)19-7(3)5-18-9-10(15-13(18)19)17(4)14(23)16-11(9)20/h5-6,8-10H,1-4H3,(H,21,22)(H,16,20,23).
What are the key properties of 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid?
2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid has a molecular weight of 321.34 g/mol, XLogP of -0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)-3-methylbutanoic acid is sourced from PubChem (CID 75271787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).