8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione

C124H151Cl3F2N24O29S3 — CID 159843476

About 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione

8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione (PubChem CID 159843476) has the molecular formula C124H151Cl3F2N24O29S3 and a molecular weight of 2682.27 g/mol. Its IUPAC name is 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione
• PubChem CID: 159843476
• Molecular Formula: C124H151Cl3F2N24O29S3
• Molecular Weight: 2682.27 g/mol
• Exact Mass: 2678.93
• IUPAC Name: 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione
• SMILES: CC(C)OCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCCCS(=O)(=O)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCCS(=O)(=O)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cc1.Cc1ccc(Cn2c(C(C)O)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(S(C)(=O)=O)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(CO)c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C26H27ClF2N4O5.C21H27ClN4O5.C20H25ClN4O5S.C20H26N4O5S.C19H24N4O4.C18H22N4O5S/c1-26(28,29)38-19-6-3-5-17(13-19)20(15-35)22-30-23-21(33(22)14-16-7-9-18(27)10-8-16)24(36)32(11-4-12-34)25(37)31(23)2;1-14(2)30-11-12-31-20-23-18-17(26(20)13-15-5-7-16(22)8-6-15)19(28)25(9-4-10-27)21(29)24(18)3;1-3-4-12-31(29,30)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;1-4-12-30(28,29)19-21-17-16(24(19)13-15-8-6-14(2)7-9-15)18(26)23(10-5-11-25)20(27)22(17)3;1-12-5-7-14(8-6-12)11-23-15-17(20-16(23)13(2)25)21(3)19(27)22(18(15)26)9-4-10-24;1-12-5-7-13(8-6-12)11-22-14-15(19-17(22)28(3,26)27)20(2)18(25)21(16(14)24)9-4-10-23/h3,5-10,13,20,34-35H,4,11-12,14-15H2,1-2H3;5-8,14,27H,4,9-13H2,1-3H3;6-9,26H,3-5,10-13H2,1-2H3;6-9,25H,4-5,10-13H2,1-3H3;5-8,13,24-25H,4,9-11H2,1-3H3;5-8,23H,4,9-11H2,1-3H3
• InChIKey: NOZHVSMKALYILO-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 662.87 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 53
• Rotatable Bonds: 49
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2682.27
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione?

The IUPAC name of 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione (CID 159843476) is 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione.

What is the SMILES notation for 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione?

The canonical SMILES for 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione is CC(C)OCCOc1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCCCS(=O)(=O)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCCS(=O)(=O)c1nc2c(c(=O)n(CCCO)c(=O)n2C)n1Cc1ccc(C)cc1.Cc1ccc(Cn2c(C(C)O)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cc1ccc(Cn2c(S(C)(=O)=O)nc3c2c(=O)n(CCCO)c(=O)n3C)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(C(CO)c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione?

The InChIKey is NOZHVSMKALYILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O5.C21H27ClN4O5.C20H25ClN4O5S.C20H26N4O5S.C19H24N4O4.C18H22N4O5S/c1-26(28,29)38-19-6-3-5-17(13-19)20(15-35)22-30-23-21(33(22)14-16-7-9-18(27)10-8-16)24(36)32(11-4-12-34)25(37)31(23)2;1-14(2)30-11-12-31-20-23-18-17(26(20)13-15-5-7-16(22)8-6-15)19(28)25(9-4-10-27)21(29)24(18)3;1-3-4-12-31(29,30)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;1-4-12-30(28,29)19-21-17-16(24(19)13-15-8-6-14(2)7-9-15)18(26)23(10-5-11-25)20(27)22(17)3;1-12-5-7-14(8-6-12)11-23-15-17(20-16(23)13(2)25)21(3)19(27)22(18(15)26)9-4-10-24;1-12-5-7-13(8-6-12)11-22-14-15(19-17(22)28(3,26)27)20(2)18(25)21(16(14)24)9-4-10-23/h3,5-10,13,20,34-35H,4,11-12,14-15H2,1-2H3;5-8,14,27H,4,9-13H2,1-3H3;6-9,26H,3-5,10-13H2,1-2H3;6-9,25H,4-5,10-13H2,1-3H3;5-8,13,24-25H,4,9-11H2,1-3H3;5-8,23H,4,9-11H2,1-3H3.

What are the key properties of 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione?

8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione has a molecular weight of 2682.27 g/mol, XLogP of 7.98, 49 rotatable bonds, 8 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 8-butylsulfonyl-7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[1-[3-(1,1-difluoroethoxy)phenyl]-2-hydroxyethyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-yloxyethoxy)purine-2,6-dione;8-(1-hydroxyethyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-methylsulfonylpurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-propylsulfonylpurine-2,6-dione is sourced from PubChem (CID 159843476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).