7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione

C93H106Br4ClN21O17S4 — CID 162182402

About 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione (PubChem CID 162182402) has the molecular formula C93H106Br4ClN21O17S4 and a molecular weight of 2273.34 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione
• PubChem CID: 162182402
• Molecular Formula: C93H106Br4ClN21O17S4
• Molecular Weight: 2273.34 g/mol
• Exact Mass: 2267.34
• IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione
• SMILES: CCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1.COCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.COCCOCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
• InChI: InChI=1S/C20H20BrN5O3S.C19H23BrN4O4S.C18H21BrN4O4.C18H21BrN4O3S.C18H21ClN4O3S/c1-4-14-10-29-15(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;1-22-16-15(17(25)23(2)19(22)26)24(12-13-5-4-6-14(20)11-13)18(21-16)29-10-9-28-8-7-27-3;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;1-21-15-14(16(24)22(2)18(21)25)23(11-12-6-4-7-13(19)10-12)17(20-15)27-9-5-8-26-3;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/h5-8,10H,4,9,11H2,1-3H3;4-6,11H,7-10,12H2,1-3H3;5-7,10H,4,8-9,11H2,1-3H3;4,6-7,10H,5,8-9,11H2,1-3H3;5-7,10H,4,8-9,11H2,1-3H3
• InChIKey: ZPFACTFSESMMDE-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 390.51 Ų
• H-Bond Acceptors: 42
• Rotatable Bonds: 36
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2273.34
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
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]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione (CID 162182402) is 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione is CCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1.COCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.COCCOCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione?

The InChIKey is ZPFACTFSESMMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S.C19H23BrN4O4S.C18H21BrN4O4.C18H21BrN4O3S.C18H21ClN4O3S/c1-4-14-10-29-15(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;1-22-16-15(17(25)23(2)19(22)26)24(12-13-5-4-6-14(20)11-13)18(21-16)29-10-9-28-8-7-27-3;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;1-21-15-14(16(24)22(2)18(21)25)23(11-12-6-4-7-13(19)10-12)17(20-15)27-9-5-8-26-3;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/h5-8,10H,4,9,11H2,1-3H3;4-6,11H,7-10,12H2,1-3H3;5-7,10H,4,8-9,11H2,1-3H3;4,6-7,10H,5,8-9,11H2,1-3H3;5-7,10H,4,8-9,11H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione?

7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione has a molecular weight of 2273.34 g/mol, XLogP of 11.38, 36 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-8-(2-ethoxyethoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-methoxypropylsulfanyl)-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(2-ethoxyethylsulfanyl)-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 162182402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).