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

C20H23N5O3 — CID 16812207

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

1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 16812207) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 16812207
• Molecular Formula: C20H23N5O3
• Molecular Weight: 381.44 g/mol
• Exact Mass: 381.18
• IUPAC Name: 1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O
• InChI: InChI=1S/C20H23N5O3/c1-14(26)13-25-18(27)16-17(22(2)20(25)28)21-19-23(10-6-11-24(16)19)12-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3
• InChIKey: AHTGTZKTJRHNNF-UHFFFAOYSA-N
• XLogP: 0.94
• TPSA: 82.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.44
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 16812207) is 1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC(=O)Cn1c(=O)c2c(nc3n2CCCN3CCc2ccccc2)n(C)c1=O.

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

The InChIKey is AHTGTZKTJRHNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-14(26)13-25-18(27)16-17(22(2)20(25)28)21-19-23(10-6-11-24(16)19)12-9-15-7-4-3-5-8-15/h3-5,7-8H,6,9-13H2,1-2H3.

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

1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 381.44 g/mol, XLogP of 0.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-3-(2-oxopropyl)-9-(2-phenylethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 16812207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).