2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione

C44H50Br2N10O7S2 — CID 159870862

About 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione

2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 159870862) has the molecular formula C44H50Br2N10O7S2 and a molecular weight of 1054.89 g/mol. Its IUPAC name is 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 159870862
• Molecular Formula: C44H50Br2N10O7S2
• Molecular Weight: 1054.89 g/mol
• Exact Mass: 1052.17
• IUPAC Name: 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCC(C=O)NC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1coc(C(C)(C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1
• InChI: InChI=1S/C22H26BrN5O4S.C22H24BrN5O3S/c1-6-15(12-29)24-19(31)22(2,3)33-20-25-17-16(18(30)27(5)21(32)26(17)4)28(20)11-13-8-7-9-14(23)10-13;1-6-15-12-31-19(24-15)22(2,3)32-20-25-17-16(18(29)27(5)21(30)26(17)4)28(20)11-13-8-7-9-14(23)10-13/h7-10,12,15H,6,11H2,1-5H3,(H,24,31);7-10,12H,6,11H2,1-5H3
• InChIKey: NSIAJIUHXYQTJU-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 195.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.89
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione (CID 159870862) is 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione is CCC(C=O)NC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1coc(C(C)(C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1.

What is the InChIKey of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is NSIAJIUHXYQTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN5O4S.C22H24BrN5O3S/c1-6-15(12-29)24-19(31)22(2,3)33-20-25-17-16(18(30)27(5)21(32)26(17)4)28(20)11-13-8-7-9-14(23)10-13;1-6-15-12-31-19(24-15)22(2,3)32-20-25-17-16(18(29)27(5)21(30)26(17)4)28(20)11-13-8-7-9-14(23)10-13/h7-10,12,15H,6,11H2,1-5H3,(H,24,31);7-10,12H,6,11H2,1-5H3.

What are the key properties of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione?

2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 1054.89 g/mol, XLogP of 6.03, 14 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanyl-2-methyl-N-(1-oxobutan-2-yl)propanamide;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 159870862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).