6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione

C16H21N5O3 — CID 6484618

About 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione

6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 6484618) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 6484618
• Molecular Formula: C16H21N5O3
• Molecular Weight: 331.38 g/mol
• Exact Mass: 331.16
• IUPAC Name: 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
• SMILES: CCn1c(C)c(C)n2c3c(=O)n(C(C)C(C)=O)c(=O)n(C)c3nc12
• InChI: InChI=1S/C16H21N5O3/c1-7-19-8(2)9(3)20-12-13(17-15(19)20)18(6)16(24)21(14(12)23)10(4)11(5)22/h10H,7H2,1-6H3
• InChIKey: CBRJPZKOEYHTKU-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 83.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.38
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (CID 6484618) is 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is CCn1c(C)c(C)n2c3c(=O)n(C(C)C(C)=O)c(=O)n(C)c3nc12.

What is the InChIKey of 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?

The InChIKey is CBRJPZKOEYHTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-7-19-8(2)9(3)20-12-13(17-15(19)20)18(6)16(24)21(14(12)23)10(4)11(5)22/h10H,7H2,1-6H3.

What are the key properties of 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione?

6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 331.38 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 6484618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).