7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione

C89H98Br5N23O13S2 — CID 162136640

About 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione (PubChem CID 162136640) has the molecular formula C89H98Br5N23O13S2 and a molecular weight of 2161.56 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione
• PubChem CID: 162136640
• Molecular Formula: C89H98Br5N23O13S2
• Molecular Weight: 2161.56 g/mol
• Exact Mass: 2155.31
• IUPAC Name: 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione
• SMILES: CC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1cnc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)o1.CN(C)CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
• InChI: InChI=1S/C20H20BrN5O3S.C19H24BrN5O2S.C18H22BrN5O3.C17H17BrN4O3.C15H15BrN4O2/c1-4-14-9-22-15(29-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)10-12-6-5-7-13(21)8-12;1-22(2)9-6-10-28-18-21-16-15(17(26)24(4)19(27)23(16)3)25(18)12-13-7-5-8-14(20)11-13;1-4-27-9-8-20-17-21-15-14(16(25)23(3)18(26)22(15)2)24(17)11-12-6-5-7-13(19)10-12;1-10(23)7-13-19-15-14(16(24)21(3)17(25)20(15)2)22(13)9-11-5-4-6-12(18)8-11;1-9-17-13-12(14(21)19(3)15(22)18(13)2)20(9)8-10-5-4-6-11(16)7-10/h5-9H,4,10-11H2,1-3H3;5,7-8,11H,6,9-10,12H2,1-4H3;5-7,10H,4,8-9,11H2,1-3H3,(H,20,21);4-6,8H,7,9H2,1-3H3;4-7H,8H2,1-3H3
• InChIKey: ZJJLMTPJHWPLGR-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 376.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2161.56
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	38

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-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione (CID 162136640) is 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione is CC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1cnc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)o1.CN(C)CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione?

The InChIKey is ZJJLMTPJHWPLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O3S.C19H24BrN5O2S.C18H22BrN5O3.C17H17BrN4O3.C15H15BrN4O2/c1-4-14-9-22-15(29-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)10-12-6-5-7-13(21)8-12;1-22(2)9-6-10-28-18-21-16-15(17(26)24(4)19(27)23(16)3)25(18)12-13-7-5-8-14(20)11-13;1-4-27-9-8-20-17-21-15-14(16(25)23(3)18(26)22(15)2)24(17)11-12-6-5-7-13(19)10-12;1-10(23)7-13-19-15-14(16(24)21(3)17(25)20(15)2)22(13)9-11-5-4-6-12(18)8-11;1-9-17-13-12(14(21)19(3)15(22)18(13)2)20(9)8-10-5-4-6-11(16)7-10/h5-9H,4,10-11H2,1-3H3;5,7-8,11H,6,9-10,12H2,1-4H3;5-7,10H,4,8-9,11H2,1-3H3,(H,20,21);4-6,8H,7,9H2,1-3H3;4-7H,8H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione?

7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione has a molecular weight of 2161.56 g/mol, XLogP of 10.00, 26 rotatable bonds, 1 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-8-[3-(dimethylamino)propylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(2-ethoxyethylamino)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3,8-trimethylpurine-2,6-dione is sourced from PubChem (CID 162136640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).