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

C25H25N5O4 — CID 41366429

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

(7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (PubChem CID 41366429) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is (7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: (7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• PubChem CID: 41366429
• Molecular Formula: C25H25N5O4
• Molecular Weight: 459.51 g/mol
• Exact Mass: 459.19
• IUPAC Name: (7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
• SMILES: CC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O
• InChI: InChI=1S/C25H25N5O4/c1-16-13-28(18-9-11-20(12-10-18)34-19-7-5-4-6-8-19)24-26-22-21(29(24)14-16)23(32)30(15-17(2)31)25(33)27(22)3/h4-12,16H,13-15H2,1-3H3/t16-/m0/s1
• InChIKey: FFWWBGYEDZSJCD-INIZCTEOSA-N
• XLogP: 3.07
• TPSA: 91.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione (CID 41366429) is (7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione.

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

The canonical SMILES for (7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is CC(=O)Cn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccc(Oc3ccccc3)cc2)n(C)c1=O.

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

The InChIKey is FFWWBGYEDZSJCD-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-16-13-28(18-9-11-20(12-10-18)34-19-7-5-4-6-8-19)24-26-22-21(29(24)14-16)23(32)30(15-17(2)31)25(33)27(22)3/h4-12,16H,13-15H2,1-3H3/t16-/m0/s1.

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

(7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione has a molecular weight of 459.51 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-1,7-dimethyl-3-(2-oxopropyl)-9-(4-phenoxyphenyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione is sourced from PubChem (CID 41366429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).