7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate

C93H94Br5N23O13S5 — CID 158068956

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate (PubChem CID 158068956) has the molecular formula C93H94Br5N23O13S5 and a molecular weight of 2301.78 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate
• PubChem CID: 158068956
• Molecular Formula: C93H94Br5N23O13S5
• Molecular Weight: 2301.78 g/mol
• Exact Mass: 2295.19
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate
• SMILES: C#CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(SCc3ncc[nH]3)n2Cc2cccc(Br)c2)n(C)c1=O
• InChI: InChI=1S/C20H18BrN5O2S.C20H23BrN4O4S.C18H17BrN6O2S.C18H21BrN4O3S.C17H15BrN4O2S/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-5-3-7-15(21)9-13)19(23-17)29-12-14-6-4-8-22-10-14;1-6-29-17(27)20(2,3)30-18-22-15-14(16(26)24(5)19(28)23(15)4)25(18)11-12-8-7-9-13(21)10-12;1-23-15-14(16(26)24(2)18(23)27)25(9-11-4-3-5-12(19)8-11)17(22-15)28-10-13-20-6-7-21-13;1-4-26-8-9-27-17-20-15-14(16(24)22(3)18(25)21(15)2)23(17)11-12-6-5-7-13(19)10-12;1-4-8-25-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-11-6-5-7-12(18)9-11/h3-10H,11-12H2,1-2H3;7-10H,6,11H2,1-5H3;3-8H,9-10H2,1-2H3,(H,20,21);5-7,10H,4,8-9,11H2,1-3H3;1,5-7,9H,8,10H2,2-3H3
• InChIKey: FLOXHZXWRPIHSQ-UHFFFAOYSA-N
• XLogP: 12.21
• TPSA: 386.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 40
• Rotatable Bonds: 27
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2301.78
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate (CID 158068956) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate is C#CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(SCc3ncc[nH]3)n2Cc2cccc(Br)c2)n(C)c1=O.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate?

The InChIKey is FLOXHZXWRPIHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2S.C20H23BrN4O4S.C18H17BrN6O2S.C18H21BrN4O3S.C17H15BrN4O2S/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-5-3-7-15(21)9-13)19(23-17)29-12-14-6-4-8-22-10-14;1-6-29-17(27)20(2,3)30-18-22-15-14(16(26)24(5)19(28)23(15)4)25(18)11-12-8-7-9-13(21)10-12;1-23-15-14(16(26)24(2)18(23)27)25(9-11-4-3-5-12(19)8-11)17(22-15)28-10-13-20-6-7-21-13;1-4-26-8-9-27-17-20-15-14(16(24)22(3)18(25)21(15)2)23(17)11-12-6-5-7-13(19)10-12;1-4-8-25-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-11-6-5-7-12(18)9-11/h3-10H,11-12H2,1-2H3;7-10H,6,11H2,1-5H3;3-8H,9-10H2,1-2H3,(H,20,21);5-7,10H,4,8-9,11H2,1-3H3;1,5-7,9H,8,10H2,2-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate has a molecular weight of 2301.78 g/mol, XLogP of 12.21, 27 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-prop-2-ynylsulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1H-imidazol-2-ylmethylsulfanyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methylpropanoate is sourced from PubChem (CID 158068956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).