7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate

C55H52Cl2F6N8O13S — CID 162249696

About 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate

7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate (PubChem CID 162249696) has the molecular formula C55H52Cl2F6N8O13S and a molecular weight of 1250.02 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate
• PubChem CID: 162249696
• Molecular Formula: C55H52Cl2F6N8O13S
• Molecular Weight: 1250.02 g/mol
• Exact Mass: 1248.27
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate
• SMILES: CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cc1ccc(S(=O)(=O)OCCC(C)O)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C24H22ClF3N4O5.C20H14ClF3N4O4.C11H16O4S/c1-14(33)10-11-31-21(34)19-20(30(2)23(31)35)29-22(32(19)13-15-6-8-16(25)9-7-15)36-17-4-3-5-18(12-17)37-24(26,27)28;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;1-9-3-5-11(6-4-9)16(13,14)15-8-7-10(2)12/h3-9,12,14,33H,10-11,13H2,1-2H3;2-9H,10H2,1H3,(H,26,29,30);3-6,10,12H,7-8H2,1-2H3
• InChIKey: ZXUYNRLAADCASF-UHFFFAOYSA-N
• XLogP: 9.35
• TPSA: 255.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1250.02
LogP ≤ 5	9.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate (CID 162249696) is 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate is CC(O)CCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cc1ccc(S(=O)(=O)OCCC(C)O)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate?

The InChIKey is ZXUYNRLAADCASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O5.C20H14ClF3N4O4.C11H16O4S/c1-14(33)10-11-31-21(34)19-20(30(2)23(31)35)29-22(32(19)13-15-6-8-16(25)9-7-15)36-17-4-3-5-18(12-17)37-24(26,27)28;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;1-9-3-5-11(6-4-9)16(13,14)15-8-7-10(2)12/h3-9,12,14,33H,10-11,13H2,1-2H3;2-9H,10H2,1H3,(H,26,29,30);3-6,10,12H,7-8H2,1-2H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate?

7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate has a molecular weight of 1250.02 g/mol, XLogP of 9.35, 18 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(3-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-hydroxybutyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162249696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).