7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C125H139Br2ClN28O21S4 — CID 157234837

About 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 157234837) has the molecular formula C125H139Br2ClN28O21S4 and a molecular weight of 2693.19 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 157234837
• Molecular Formula: C125H139Br2ClN28O21S4
• Molecular Weight: 2693.19 g/mol
• Exact Mass: 2688.76
• IUPAC Name: 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCOC(=O)C(C)CCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)CCC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(OC)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)n1
• InChI: InChI=1S/2C21H25BrN4O4.C21H23N5O4S.2C21H23N5O3S.C20H20ClN5O3S/c1-5-30-20(28)13(2)9-10-16-23-18-17(19(27)25(4)21(29)24(18)3)26(16)12-14-7-6-8-15(22)11-14;1-5-30-16(27)10-9-13(2)18-23-19-17(20(28)25(4)21(29)24(19)3)26(18)12-14-7-6-8-15(22)11-14;1-5-14-11-30-16(22-14)12-31-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)10-13-6-8-15(29-4)9-7-13;1-5-15-11-29-16(22-15)12-30-20-23-18-17(19(27)25(4)21(28)24(18)3)26(20)10-14-8-6-13(2)7-9-14;1-5-15-11-29-16(22-15)12-30-20-23-18-17(19(27)25(4)21(28)24(18)3)26(20)10-14-8-6-7-13(2)9-14;1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-6-5-7-13(21)8-12/h2*6-8,11,13H,5,9-10,12H2,1-4H3;6-9,11H,5,10,12H2,1-4H3;2*6-9,11H,5,10,12H2,1-4H3;5-8,10H,4,9,11H2,1-3H3
• InChIKey: AUMYRDXCRYDCDB-UHFFFAOYSA-N
• XLogP: 15.65
• TPSA: 536.87 Ų
• H-Bond Acceptors: 53
• Rotatable Bonds: 39
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2693.19
LogP ≤ 5	15.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	53

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 157234837) is 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is CCOC(=O)C(C)CCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)CCC(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(C)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(OC)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)n1.

What is the InChIKey of 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is AUMYRDXCRYDCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25BrN4O4.C21H23N5O4S.2C21H23N5O3S.C20H20ClN5O3S/c1-5-30-20(28)13(2)9-10-16-23-18-17(19(27)25(4)21(29)24(18)3)26(16)12-14-7-6-8-15(22)11-14;1-5-30-16(27)10-9-13(2)18-23-19-17(20(28)25(4)21(29)24(19)3)26(18)12-14-7-6-8-15(22)11-14;1-5-14-11-30-16(22-14)12-31-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)10-13-6-8-15(29-4)9-7-13;1-5-15-11-29-16(22-15)12-30-20-23-18-17(19(27)25(4)21(28)24(18)3)26(20)10-14-8-6-13(2)7-9-14;1-5-15-11-29-16(22-15)12-30-20-23-18-17(19(27)25(4)21(28)24(18)3)26(20)10-14-8-6-7-13(2)9-14;1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-6-5-7-13(21)8-12/h2*6-8,11,13H,5,9-10,12H2,1-4H3;6-9,11H,5,10,12H2,1-4H3;2*6-9,11H,5,10,12H2,1-4H3;5-8,10H,4,9,11H2,1-3H3.

What are the key properties of 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 2693.19 g/mol, XLogP of 15.65, 39 rotatable bonds, 0 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methylbutanoate;ethyl 4-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]pentanoate;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(3-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 157234837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).