8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione

C23H23BrN6O6 — CID 137066001

About 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione

8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione (PubChem CID 137066001) has the molecular formula C23H23BrN6O6 and a molecular weight of 559.38 g/mol. Its IUPAC name is 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
• PubChem CID: 137066001
• Molecular Formula: C23H23BrN6O6
• Molecular Weight: 559.38 g/mol
• Exact Mass: 558.09
• IUPAC Name: 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione
• SMILES: COc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1
• InChI: InChI=1S/C23H23BrN6O6/c1-29-20-19(21(33)27-23(29)34)30(11-15(31)12-36-17-6-4-16(35-2)5-7-17)22(26-20)28-25-10-13-9-14(24)3-8-18(13)32/h3-10,15,31-32H,11-12H2,1-2H3,(H,26,28)(H,27,33,34)/b25-10+/t15-/m0/s1
• InChIKey: RSJOHQHDYYAQTI-IDDUFPAYSA-N
• XLogP: 1.79
• TPSA: 155.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.38
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?

The IUPAC name of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione (CID 137066001) is 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione.

What is the SMILES notation for 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?

The canonical SMILES for 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione is COc1ccc(OC[C@@H](O)Cn2c(N/N=C/c3cc(Br)ccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1.

What is the InChIKey of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?

The InChIKey is RSJOHQHDYYAQTI-IDDUFPAYSA-N. The full InChI is InChI=1S/C23H23BrN6O6/c1-29-20-19(21(33)27-23(29)34)30(11-15(31)12-36-17-6-4-16(35-2)5-7-17)22(26-20)28-25-10-13-9-14(24)3-8-18(13)32/h3-10,15,31-32H,11-12H2,1-2H3,(H,26,28)(H,27,33,34)/b25-10+/t15-/m0/s1.

What are the key properties of 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione?

8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione has a molecular weight of 559.38 g/mol, XLogP of 1.79, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 137066001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).