2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

C20H23N5O4 — CID 4888155

About 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione

2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 4888155) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 4888155
• Molecular Formula: C20H23N5O4
• Molecular Weight: 397.44 g/mol
• Exact Mass: 397.18
• IUPAC Name: 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
• SMILES: COc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCCO)c(=O)n(C)c3nc12
• InChI: InChI=1S/C20H23N5O4/c1-12-13(2)25-16-17(22(3)20(28)23(18(16)27)10-7-11-26)21-19(25)24(12)14-8-5-6-9-15(14)29-4/h5-6,8-9,26H,7,10-11H2,1-4H3
• InChIKey: CPQKRGQDRCTQLL-UHFFFAOYSA-N
• XLogP: 1.15
• TPSA: 95.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.44
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 4888155) is 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is COc1ccccc1-n1c(C)c(C)n2c3c(=O)n(CCCO)c(=O)n(C)c3nc12.

What is the InChIKey of 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is CPQKRGQDRCTQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-12-13(2)25-16-17(22(3)20(28)23(18(16)27)10-7-11-26)21-19(25)24(12)14-8-5-6-9-15(14)29-4/h5-6,8-9,26H,7,10-11H2,1-4H3.

What are the key properties of 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione?

2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 397.44 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-hydroxypropyl)-6-(2-methoxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4888155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).