2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid

C23H28N6O7 — CID 53323070

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid (PubChem CID 53323070) has the molecular formula C23H28N6O7 and a molecular weight of 500.51 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid
• PubChem CID: 53323070
• Molecular Formula: C23H28N6O7
• Molecular Weight: 500.51 g/mol
• Exact Mass: 500.20
• IUPAC Name: 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid
• SMILES: CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2ccc([N+](=O)[O-])cc2)c2ncn(CC(=O)O)c2n1
• InChI: InChI=1S/C23H28N6O7/c1-5-6-7-12-28(22(32)36-23(2,3)4)21-25-19-18(24-14-27(19)13-17(30)31)20(26-21)35-16-10-8-15(9-11-16)29(33)34/h8-11,14H,5-7,12-13H2,1-4H3,(H,30,31)
• InChIKey: QBXXSFDNFHILBB-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 162.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.51
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid?

The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid (CID 53323070) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid.

What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid?

The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid is CCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2ccc([N+](=O)[O-])cc2)c2ncn(CC(=O)O)c2n1.

What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid?

The InChIKey is QBXXSFDNFHILBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O7/c1-5-6-7-12-28(22(32)36-23(2,3)4)21-25-19-18(24-14-27(19)13-17(30)31)20(26-21)35-16-10-8-15(9-11-16)29(33)34/h8-11,14H,5-7,12-13H2,1-4H3,(H,30,31).

What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid?

2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid has a molecular weight of 500.51 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 53323070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).