7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane

C43H54Br2Cl2N8O6S2 — CID 157164042

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane (PubChem CID 157164042) has the molecular formula C43H54Br2Cl2N8O6S2 and a molecular weight of 1073.80 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane
• PubChem CID: 157164042
• Molecular Formula: C43H54Br2Cl2N8O6S2
• Molecular Weight: 1073.80 g/mol
• Exact Mass: 1070.14
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane
• SMILES: CCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.ClCCl
• InChI: InChI=1S/C21H27BrN4O3S.C21H25BrN4O3S.CH2Cl2/c2*1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13;2-1-3/h7,9-11,15,27H,6,8,12H2,1-5H3;7,9-11H,6,8,12H2,1-5H3;1H2
• InChIKey: AMRYROSRUFVPDO-UHFFFAOYSA-N
• XLogP: 8.18
• TPSA: 160.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1073.80
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane (CID 157164042) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane is CCCC(=O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.ClCCl.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane?

The InChIKey is AMRYROSRUFVPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3S.C21H25BrN4O3S.CH2Cl2/c2*1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13;2-1-3/h7,9-11,15,27H,6,8,12H2,1-5H3;7,9-11H,6,8,12H2,1-5H3;1H2.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane has a molecular weight of 1073.80 g/mol, XLogP of 8.18, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-methyl-3-oxohexan-2-yl)sulfanylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;dichloromethane is sourced from PubChem (CID 157164042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).