8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

C20H25ClN4O4S — CID 129112871

About 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione

8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (PubChem CID 129112871) has the molecular formula C20H25ClN4O4S and a molecular weight of 452.96 g/mol. Its IUPAC name is 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• PubChem CID: 129112871
• Molecular Formula: C20H25ClN4O4S
• Molecular Weight: 452.96 g/mol
• Exact Mass: 452.13
• IUPAC Name: 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
• SMILES: CCCC[S@@](=O)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C20H25ClN4O4S/c1-3-4-12-30(29)19-22-17-16(25(19)13-14-6-8-15(21)9-7-14)18(27)24(10-5-11-26)20(28)23(17)2/h6-9,26H,3-5,10-13H2,1-2H3/t30-/m1/s1
• InChIKey: RCSOGXMIYZYPHP-SSEXGKCCSA-N
• XLogP: 1.89
• TPSA: 99.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.96
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione (CID 129112871) is 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is CCCC[S@@](=O)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.

What is the InChIKey of 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

The InChIKey is RCSOGXMIYZYPHP-SSEXGKCCSA-N. The full InChI is InChI=1S/C20H25ClN4O4S/c1-3-4-12-30(29)19-22-17-16(25(19)13-14-6-8-15(21)9-7-14)18(27)24(10-5-11-26)20(28)23(17)2/h6-9,26H,3-5,10-13H2,1-2H3/t30-/m1/s1.

What are the key properties of 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione?

8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 452.96 g/mol, XLogP of 1.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(R)-butylsulfinyl]-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 129112871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).