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

C26H29N5O4 — CID 664449

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

9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 664449) has the molecular formula C26H29N5O4 and a molecular weight of 475.55 g/mol. Its IUPAC name is 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 664449
• Molecular Formula: C26H29N5O4
• Molecular Weight: 475.55 g/mol
• Exact Mass: 475.22
• IUPAC Name: 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CCOc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1
• InChI: InChI=1S/C26H29N5O4/c1-3-35-21-13-11-19(12-14-21)30-16-20(32)17-31-22-23(27-25(30)31)28(2)26(34)29(24(22)33)15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,20,32H,3,7,10,15-17H2,1-2H3
• InChIKey: ULFBZDZLOQWAJK-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 94.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.55
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 664449) is 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CCOc1ccc(N2CC(O)Cn3c2nc2c3c(=O)n(CCCc3ccccc3)c(=O)n2C)cc1.

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

The InChIKey is ULFBZDZLOQWAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4/c1-3-35-21-13-11-19(12-14-21)30-16-20(32)17-31-22-23(27-25(30)31)28(2)26(34)29(24(22)33)15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,20,32H,3,7,10,15-17H2,1-2H3.

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

9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 475.55 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-ethoxyphenyl)-7-hydroxy-1-methyl-3-(3-phenylpropyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 664449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).