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;methane

C40H50Br2Cl2N8O6 — CID 160701862

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;methane

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;methane (PubChem CID 160701862) has the molecular formula C40H50Br2Cl2N8O6 and a molecular weight of 969.60 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;methane.

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;methane
• PubChem CID: 160701862
• Molecular Formula: C40H50Br2Cl2N8O6
• Molecular Weight: 969.60 g/mol
• Exact Mass: 966.16
• 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;methane
• SMILES: C.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.CH4/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;1H4
• InChIKey: RQSKGLZTDFFCEQ-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 160.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.60
LogP ≤ 5	7.14
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;methane?

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;methane (CID 160701862) 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;methane.

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;methane?

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;methane is C.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;methane?

The InChIKey is RQSKGLZTDFFCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O3.C19H21BrN4O3.CH2Cl2.CH4/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;1H4.

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;methane?

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;methane has a molecular weight of 969.60 g/mol, XLogP of 7.14, 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;methane is sourced from PubChem (CID 160701862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).