4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione

C23H27N5O3 — CID 3163065

About 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione

4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 3163065) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
• PubChem CID: 3163065
• Molecular Formula: C23H27N5O3
• Molecular Weight: 421.50 g/mol
• Exact Mass: 421.21
• IUPAC Name: 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
• SMILES: Cc1cccc(Cn2c(=O)c3c(nc4n(CC5CCCO5)c(C)c(C)n34)n(C)c2=O)c1
• InChI: InChI=1S/C23H27N5O3/c1-14-7-5-8-17(11-14)12-27-21(29)19-20(25(4)23(27)30)24-22-26(13-18-9-6-10-31-18)15(2)16(3)28(19)22/h5,7-8,11,18H,6,9-10,12-13H2,1-4H3
• InChIKey: PXHFORAOVPXJIY-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 75.46 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.50
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione (CID 3163065) is 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione is Cc1cccc(Cn2c(=O)c3c(nc4n(CC5CCCO5)c(C)c(C)n34)n(C)c2=O)c1.

What is the InChIKey of 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?

The InChIKey is PXHFORAOVPXJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-14-7-5-8-17(11-14)12-27-21(29)19-20(25(4)23(27)30)24-22-26(13-18-9-6-10-31-18)15(2)16(3)28(19)22/h5,7-8,11,18H,6,9-10,12-13H2,1-4H3.

What are the key properties of 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione?

4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 421.50 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3163065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).