7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

C23H23N5O3 — CID 16626959

About 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16626959) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16626959
• Molecular Formula: C23H23N5O3
• Molecular Weight: 417.47 g/mol
• Exact Mass: 417.18
• IUPAC Name: 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: Cc1ccc(Cn2c(=O)c3c(nc4n3CC(O)CN4c3ccccc3)n(C)c2=O)cc1
• InChI: InChI=1S/C23H23N5O3/c1-15-8-10-16(11-9-15)12-28-21(30)19-20(25(2)23(28)31)24-22-26(13-18(29)14-27(19)22)17-6-4-3-5-7-17/h3-11,18,29H,12-14H2,1-2H3
• InChIKey: LAWSLUKFELWXPL-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 85.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.47
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The IUPAC name of 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16626959) is 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

What is the SMILES notation for 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The canonical SMILES for 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is Cc1ccc(Cn2c(=O)c3c(nc4n3CC(O)CN4c3ccccc3)n(C)c2=O)cc1.

What is the InChIKey of 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

The InChIKey is LAWSLUKFELWXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-15-8-10-16(11-9-15)12-28-21(30)19-20(25(2)23(28)31)24-22-26(13-18(29)14-27(19)22)17-6-4-3-5-7-17/h3-11,18,29H,12-14H2,1-2H3.

What are the key properties of 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione?

7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 417.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-hydroxy-1-methyl-3-[(4-methylphenyl)methyl]-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16626959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).