8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

C23H23BrN6O5 — CID 136889991

About 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione

8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 136889991) has the molecular formula C23H23BrN6O5 and a molecular weight of 543.38 g/mol. Its IUPAC name is 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• PubChem CID: 136889991
• Molecular Formula: C23H23BrN6O5
• Molecular Weight: 543.38 g/mol
• Exact Mass: 542.09
• IUPAC Name: 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
• SMILES: Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C\c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C
• InChI: InChI=1S/C23H23BrN6O5/c1-13-5-3-4-6-18(13)35-12-16(31)11-30-19-20(29(2)23(34)27-21(19)33)26-22(30)28-25-10-14-9-15(24)7-8-17(14)32/h3-10,16,31-32H,11-12H2,1-2H3,(H,26,28)(H,27,33,34)/b25-10-/t16-/m0/s1
• InChIKey: JRWRECWZEKPCDD-WVQWDSLKSA-N
• XLogP: 2.09
• TPSA: 146.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.38
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione (CID 136889991) is 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is Cc1ccccc1OC[C@@H](O)Cn1c(N/N=C\c2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C.

What is the InChIKey of 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

The InChIKey is JRWRECWZEKPCDD-WVQWDSLKSA-N. The full InChI is InChI=1S/C23H23BrN6O5/c1-13-5-3-4-6-18(13)35-12-16(31)11-30-19-20(29(2)23(34)27-21(19)33)26-22(30)28-25-10-14-9-15(24)7-8-17(14)32/h3-10,16,31-32H,11-12H2,1-2H3,(H,26,28)(H,27,33,34)/b25-10-/t16-/m0/s1.

What are the key properties of 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione?

8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 543.38 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 136889991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).