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

C11H13N5O4 — CID 74776503

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

2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid (PubChem CID 74776503) has the molecular formula C11H13N5O4 and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid
• PubChem CID: 74776503
• Molecular Formula: C11H13N5O4
• Molecular Weight: 279.26 g/mol
• Exact Mass: 279.10
• IUPAC Name: 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid
• SMILES: CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CC(=O)O
• InChI: InChI=1S/C11H13N5O4/c1-5-3-16-7-8(14(2)11(20)13-9(7)19)12-10(16)15(5)4-6(17)18/h3,7-8H,4H2,1-2H3,(H,17,18)(H,13,19,20)
• InChIKey: MKVHKLZBKFCWJY-UHFFFAOYSA-N
• XLogP: -1.20
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.26
LogP ≤ 5	-1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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)acetic acid?

The IUPAC name of 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid (CID 74776503) is 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid.

What is the SMILES notation for 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid?

The canonical SMILES for 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid is CC1=CN2C(=NC3C2C(=O)NC(=O)N3C)N1CC(=O)O.

What is the InChIKey of 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid?

The InChIKey is MKVHKLZBKFCWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4/c1-5-3-16-7-8(14(2)11(20)13-9(7)19)12-10(16)15(5)4-6(17)18/h3,7-8H,4H2,1-2H3,(H,17,18)(H,13,19,20).

What are the key properties of 2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid?

2-(4,7-dimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid has a molecular weight of 279.26 g/mol, XLogP of -1.20, 2 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)acetic acid is sourced from PubChem (CID 74776503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).