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

C23H28N6O7 — CID 53323070

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2ccc([N+](=O)[O-])cc2)c2ncn(CC(=O)O)c2n1
InChIInChI=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)
InChIKeyQBXXSFDNFHILBB-UHFFFAOYSA-N
MW500.51 g/mol
LogP4.54
Rot. Bonds10

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 Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid
PubChem CID53323070
Molecular FormulaC23H28N6O7
Molecular Weight500.51 g/mol
Exact Mass500.20
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid
SMILESCCCCCN(C(=O)OC(C)(C)C)c1nc(Oc2ccc([N+](=O)[O-])cc2)c2ncn(CC(=O)O)c2n1
InChIInChI=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)
InChIKeyQBXXSFDNFHILBB-UHFFFAOYSA-N
XLogP4.54
TPSA162.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.51
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

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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).