8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione

C21H19BrN6O3 — CID 129375354

About 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione

8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione (PubChem CID 129375354) has the molecular formula C21H19BrN6O3 and a molecular weight of 483.33 g/mol. Its IUPAC name is 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
• PubChem CID: 129375354
• Molecular Formula: C21H19BrN6O3
• Molecular Weight: 483.33 g/mol
• Exact Mass: 482.07
• IUPAC Name: 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione
• SMILES: Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccc(Br)cc1)n2C[C@@H](O)c1ccccc1
• InChI: InChI=1S/C21H19BrN6O3/c1-27-18-17(19(30)25-21(27)31)28(12-16(29)14-5-3-2-4-6-14)20(24-18)26-23-11-13-7-9-15(22)10-8-13/h2-11,16,29H,12H2,1H3,(H,24,26)(H,25,30,31)/b23-11-/t16-/m1/s1
• InChIKey: QXYFIFIFKLWQCV-XYIDMMFISA-N
• XLogP: 2.37
• TPSA: 117.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.33
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione (CID 129375354) is 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione is Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccc(Br)cc1)n2C[C@@H](O)c1ccccc1.

What is the InChIKey of 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione?

The InChIKey is QXYFIFIFKLWQCV-XYIDMMFISA-N. The full InChI is InChI=1S/C21H19BrN6O3/c1-27-18-17(19(30)25-21(27)31)28(12-16(29)14-5-3-2-4-6-14)20(24-18)26-23-11-13-7-9-15(22)10-8-13/h2-11,16,29H,12H2,1H3,(H,24,26)(H,25,30,31)/b23-11-/t16-/m1/s1.

What are the key properties of 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione?

8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione has a molecular weight of 483.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 129375354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).