2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide

C22H12Cl4N12O4 — CID 161261960

About 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide

2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide (PubChem CID 161261960) has the molecular formula C22H12Cl4N12O4 and a molecular weight of 650.23 g/mol. Its IUPAC name is 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide.

Molecular Properties

• Compound Name: 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide
• PubChem CID: 161261960
• Molecular Formula: C22H12Cl4N12O4
• Molecular Weight: 650.23 g/mol
• Exact Mass: 647.99
• IUPAC Name: 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide
• SMILES: CC(=O)N(O)c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1.O=[N+]([O-])c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1
• InChI: InChI=1S/C12H8Cl2N6O2.C10H4Cl2N6O2/c1-6(21)20(22)7-2-3-8(15-4-7)19-5-16-9-10(13)17-12(14)18-11(9)19;11-8-7-9(16-10(12)15-8)17(4-14-7)6-2-1-5(3-13-6)18(19)20/h2-5,22H,1H3;1-4H
• InChIKey: VCRADXVOGLZEIE-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 196.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.23
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide?

The IUPAC name of 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide (CID 161261960) is 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide.

What is the SMILES notation for 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide?

The canonical SMILES for 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide is CC(=O)N(O)c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1.O=[N+]([O-])c1ccc(-n2cnc3c(Cl)nc(Cl)nc32)nc1.

What is the InChIKey of 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide?

The InChIKey is VCRADXVOGLZEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl2N6O2.C10H4Cl2N6O2/c1-6(21)20(22)7-2-3-8(15-4-7)19-5-16-9-10(13)17-12(14)18-11(9)19;11-8-7-9(16-10(12)15-8)17(4-14-7)6-2-1-5(3-13-6)18(19)20/h2-5,22H,1H3;1-4H.

What are the key properties of 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide?

2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide has a molecular weight of 650.23 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-dichloro-9-(5-nitro-2-pyridinyl)purine;N-[6-(2,6-dichloropurin-9-yl)-3-pyridinyl]-N-hydroxyacetamide is sourced from PubChem (CID 161261960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).