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

C18H25N5O3 — CID 16610518

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

6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 16610518) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 16610518
• Molecular Formula: C18H25N5O3
• Molecular Weight: 359.43 g/mol
• Exact Mass: 359.20
• IUPAC Name: 6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione
• SMILES: CCC(C)n1c(C)c(C)n2c3c(=O)n(C(C)C(C)=O)c(=O)n(C)c3nc12
• InChI: InChI=1S/C18H25N5O3/c1-8-9(2)21-10(3)11(4)22-14-15(19-17(21)22)20(7)18(26)23(16(14)25)12(5)13(6)24/h9,12H,8H2,1-7H3
• InChIKey: VEEHMKICKLBGSW-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 83.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.43
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione (CID 16610518) is 6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione.

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

The canonical SMILES for 6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is CCC(C)n1c(C)c(C)n2c3c(=O)n(C(C)C(C)=O)c(=O)n(C)c3nc12.

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

The InChIKey is VEEHMKICKLBGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-8-9(2)21-10(3)11(4)22-14-15(19-17(21)22)20(7)18(26)23(16(14)25)12(5)13(6)24/h9,12H,8H2,1-7H3.

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

6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 359.43 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butan-2-yl-4,7,8-trimethyl-2-(3-oxobutan-2-yl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16610518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).