5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid

C22H22ClN9O6 — CID 22662054

About 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid

5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid (PubChem CID 22662054) has the molecular formula C22H22ClN9O6 and a molecular weight of 543.93 g/mol. Its IUPAC name is 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid
• PubChem CID: 22662054
• Molecular Formula: C22H22ClN9O6
• Molecular Weight: 543.93 g/mol
• Exact Mass: 543.14
• IUPAC Name: 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid
• SMILES: [N-]=[N+]=NC1C(C(=O)O)OC(n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCC4)ncnc32)C1O
• InChI: InChI=1S/C22H22ClN9O6/c23-12-2-3-13(37-8-14(33)31-4-1-5-31)11(6-12)7-25-19-16-20(27-9-26-19)32(10-28-16)21-17(34)15(29-30-24)18(38-21)22(35)36/h2-3,6,9-10,15,17-18,21,34H,1,4-5,7-8H2,(H,35,36)(H,25,26,27)
• InChIKey: VWPJRDUVVCBORS-UHFFFAOYSA-N
• XLogP: 1.72
• TPSA: 200.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.93
LogP ≤ 5	1.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid?

The IUPAC name of 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid (CID 22662054) is 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid.

What is the SMILES notation for 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid?

The canonical SMILES for 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid is [N-]=[N+]=NC1C(C(=O)O)OC(n2cnc3c(NCc4cc(Cl)ccc4OCC(=O)N4CCC4)ncnc32)C1O.

What is the InChIKey of 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid?

The InChIKey is VWPJRDUVVCBORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN9O6/c23-12-2-3-13(37-8-14(33)31-4-1-5-31)11(6-12)7-25-19-16-20(27-9-26-19)32(10-28-16)21-17(34)15(29-30-24)18(38-21)22(35)36/h2-3,6,9-10,15,17-18,21,34H,1,4-5,7-8H2,(H,35,36)(H,25,26,27).

What are the key properties of 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid?

5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid has a molecular weight of 543.93 g/mol, XLogP of 1.72, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[[2-[2-(azetidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]methylamino]purin-9-yl]-3-azido-4-hydroxyoxolane-2-carboxylic acid is sourced from PubChem (CID 22662054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).