7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione

C22H23N7O7 — CID 18593343

About 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione (PubChem CID 18593343) has the molecular formula C22H23N7O7 and a molecular weight of 497.47 g/mol. Its IUPAC name is 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione
• PubChem CID: 18593343
• Molecular Formula: C22H23N7O7
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.17
• IUPAC Name: 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione
• SMILES: Cc1ccc(OCC(O)Cn2c(N/N=C/c3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1
• InChI: InChI=1S/C22H23N7O7/c1-13-4-6-15(7-5-13)35-12-14(30)11-28-18-19(26(2)22(32)27(3)20(18)31)24-21(28)25-23-10-16-8-9-17(36-16)29(33)34/h4-10,14,30H,11-12H2,1-3H3,(H,24,25)/b23-10+
• InChIKey: PQBBPSUHHQLNIC-AUEPDCJTSA-N
• XLogP: 1.13
• TPSA: 171.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione?

The IUPAC name of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione (CID 18593343) is 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione.

What is the SMILES notation for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione?

The canonical SMILES for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione is Cc1ccc(OCC(O)Cn2c(N/N=C/c3ccc([N+](=O)[O-])o3)nc3c2c(=O)n(C)c(=O)n3C)cc1.

What is the InChIKey of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione?

The InChIKey is PQBBPSUHHQLNIC-AUEPDCJTSA-N. The full InChI is InChI=1S/C22H23N7O7/c1-13-4-6-15(7-5-13)35-12-14(30)11-28-18-19(26(2)22(32)27(3)20(18)31)24-21(28)25-23-10-16-8-9-17(36-16)29(33)34/h4-10,14,30H,11-12H2,1-3H3,(H,24,25)/b23-10+.

What are the key properties of 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione?

7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione has a molecular weight of 497.47 g/mol, XLogP of 1.13, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-8-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]purine-2,6-dione is sourced from PubChem (CID 18593343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).