7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

C104H118BrClF3N23O18S2 — CID 159148441

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (PubChem CID 159148441) has the molecular formula C104H118BrClF3N23O18S2 and a molecular weight of 2214.72 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• PubChem CID: 159148441
• Molecular Formula: C104H118BrClF3N23O18S2
• Molecular Weight: 2214.72 g/mol
• Exact Mass: 2211.73
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• SMILES: CCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C(N)=O)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(CO)cc1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(OC(F)(F)F)cc2)n1.CNCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)c1
• InChI: InChI=1S/C22H22ClN5O3.C21H25BrN4O3S.C21H20F3N5O4S.C20H25N5O4.C20H26N4O4/c1-24-12-14-6-5-9-17(11-14)31-21-25-19-18(20(29)27(3)22(30)26(19)2)28(21)13-15-7-4-8-16(23)10-15;1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13;1-4-13-10-32-15(25-13)11-34-19-26-17-16(18(30)28(3)20(31)27(17)2)29(19)9-12-5-7-14(8-6-12)33-21(22,23)24;1-4-10-29-11-9-15-22-18-16(19(27)24(3)20(28)23(18)2)25(15)12-13-5-7-14(8-6-13)17(21)26;1-4-10-28-11-9-16-21-18-17(19(26)23(3)20(27)22(18)2)24(16)12-14-5-7-15(13-25)8-6-14/h4-11,24H,12-13H2,1-3H3;7,9-11H,6,8,12H2,1-5H3;5-8,10H,4,9,11H2,1-3H3;5-8H,4,9-12H2,1-3H3,(H2,21,26);5-8,25H,4,9-13H2,1-3H3
• InChIKey: KIYZILPAAUQWLH-UHFFFAOYSA-N
• XLogP: 10.85
• TPSA: 464.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2214.72
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (CID 159148441) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is CCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C(N)=O)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(CO)cc1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(OC(F)(F)F)cc2)n1.CNCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)c1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The InChIKey is KIYZILPAAUQWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O3.C21H25BrN4O3S.C21H20F3N5O4S.C20H25N5O4.C20H26N4O4/c1-24-12-14-6-5-9-17(11-14)31-21-25-19-18(20(29)27(3)22(30)26(19)2)28(21)13-15-7-4-8-16(23)10-15;1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13;1-4-13-10-32-15(25-13)11-34-19-26-17-16(18(30)28(3)20(31)27(17)2)29(19)9-12-5-7-14(8-6-12)33-21(22,23)24;1-4-10-29-11-9-15-22-18-16(19(27)24(3)20(28)23(18)2)25(15)12-13-5-7-14(8-6-13)17(21)26;1-4-10-28-11-9-16-21-18-17(19(26)23(3)20(27)22(18)2)24(16)12-14-5-7-15(13-25)8-6-14/h4-11,24H,12-13H2,1-3H3;7,9-11H,6,8,12H2,1-5H3;5-8,10H,4,9,11H2,1-3H3;5-8H,4,9-12H2,1-3H3,(H2,21,26);5-8,25H,4,9-13H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione has a molecular weight of 2214.72 g/mol, XLogP of 10.85, 36 rotatable bonds, 3 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;4-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[4-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is sourced from PubChem (CID 159148441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).