8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C17H19BrN4O4 — CID 6547064

About 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 6547064) has the molecular formula C17H19BrN4O4 and a molecular weight of 423.27 g/mol. Its IUPAC name is 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 6547064
• Molecular Formula: C17H19BrN4O4
• Molecular Weight: 423.27 g/mol
• Exact Mass: 422.06
• IUPAC Name: 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cc1ccccc1OC[C@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C17H19BrN4O4/c1-10-6-4-5-7-12(10)26-9-11(23)8-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h4-7,11,23H,8-9H2,1-3H3/t11-/m1/s1
• InChIKey: ZPYHCUDKQWADED-LLVKDONJSA-N
• XLogP: 0.94
• TPSA: 91.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.27
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 6547064) is 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is Cc1ccccc1OC[C@H](O)Cn1c(Br)nc2c1c(=O)n(C)c(=O)n2C.

What is the InChIKey of 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is ZPYHCUDKQWADED-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19BrN4O4/c1-10-6-4-5-7-12(10)26-9-11(23)8-22-13-14(19-16(22)18)20(2)17(25)21(3)15(13)24/h4-7,11,23H,8-9H2,1-3H3/t11-/m1/s1.

What are the key properties of 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 423.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 6547064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).