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

C12H15N5O4 — CID 74776501

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

2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid (PubChem CID 74776501) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid.

Molecular Properties

• Compound Name: 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid
• PubChem CID: 74776501
• Molecular Formula: C12H15N5O4
• Molecular Weight: 293.28 g/mol
• Exact Mass: 293.11
• IUPAC Name: 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid
• SMILES: CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CC(=O)O
• InChI: InChI=1S/C12H15N5O4/c1-5-6(2)17-8-9(15(3)12(21)14-10(8)20)13-11(17)16(5)4-7(18)19/h8-9H,4H2,1-3H3,(H,18,19)(H,14,20,21)
• InChIKey: NKQVKOQVYIQXQS-UHFFFAOYSA-N
• XLogP: -0.81
• TPSA: 105.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	293.28
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid (CID 74776501) is 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid.

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

The canonical SMILES for 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid is CC1=C(C)N2C(=NC3C2C(=O)NC(=O)N3C)N1CC(=O)O.

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

The InChIKey is NKQVKOQVYIQXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-5-6(2)17-8-9(15(3)12(21)14-10(8)20)13-11(17)16(5)4-7(18)19/h8-9H,4H2,1-3H3,(H,18,19)(H,14,20,21).

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

2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid has a molecular weight of 293.28 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,7,8-trimethyl-1,3-dioxo-4a,9a-dihydropurino[7,8-a]imidazol-6-yl)acetic acid is sourced from PubChem (CID 74776501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).