7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane

C39H46Br2Cl2N8O6 — CID 159339646

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane (PubChem CID 159339646) has the molecular formula C39H46Br2Cl2N8O6 and a molecular weight of 953.56 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane
• PubChem CID: 159339646
• Molecular Formula: C39H46Br2Cl2N8O6
• Molecular Weight: 953.56 g/mol
• Exact Mass: 950.13
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane
• SMILES: CCCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.ClCCl
• InChI: InChI=1S/C19H23BrN4O3.C19H21BrN4O3.CH2Cl2/c2*1-4-5-9-14(25)16-21-17-15(18(26)23(3)19(27)22(17)2)24(16)11-12-7-6-8-13(20)10-12;2-1-3/h6-8,10,14,25H,4-5,9,11H2,1-3H3;6-8,10H,4-5,9,11H2,1-3H3;1H2
• InChIKey: LFZAVZBVKTVAIX-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 160.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.56
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane (CID 159339646) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane is CCCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.ClCCl.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane?

The InChIKey is LFZAVZBVKTVAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3.C19H21BrN4O3.CH2Cl2/c2*1-4-5-9-14(25)16-21-17-15(18(26)23(3)19(27)22(17)2)24(16)11-12-7-6-8-13(20)10-12;2-1-3/h6-8,10,14,25H,4-5,9,11H2,1-3H3;6-8,10H,4-5,9,11H2,1-3H3;1H2.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane has a molecular weight of 953.56 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;dichloromethane is sourced from PubChem (CID 159339646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).