2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

C13H17IN7O5P — CID 136642502

About 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid

2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (PubChem CID 136642502) has the molecular formula C13H17IN7O5P and a molecular weight of 509.20 g/mol. Its IUPAC name is 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
• PubChem CID: 136642502
• Molecular Formula: C13H17IN7O5P
• Molecular Weight: 509.20 g/mol
• Exact Mass: 509.01
• IUPAC Name: 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid
• SMILES: CC(=O)NCCN(CC(=O)O)C(=O)Cn1cnc2c(=O)[nH]c(NPI)nc21
• InChI: InChI=1S/C13H17IN7O5P/c1-7(22)15-2-3-20(5-9(24)25)8(23)4-21-6-16-10-11(21)17-13(19-27-14)18-12(10)26/h6,27H,2-5H2,1H3,(H,15,22)(H,24,25)(H2,17,18,19,26)
• InChIKey: JOMNIVNZASDGOC-UHFFFAOYSA-N
• XLogP: -0.48
• TPSA: 162.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.20
LogP ≤ 5	-0.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

The IUPAC name of 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid (CID 136642502) is 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

The canonical SMILES for 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is CC(=O)NCCN(CC(=O)O)C(=O)Cn1cnc2c(=O)[nH]c(NPI)nc21.

What is the InChIKey of 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

The InChIKey is JOMNIVNZASDGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN7O5P/c1-7(22)15-2-3-20(5-9(24)25)8(23)4-21-6-16-10-11(21)17-13(19-27-14)18-12(10)26/h6,27H,2-5H2,1H3,(H,15,22)(H,24,25)(H2,17,18,19,26).

What are the key properties of 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid?

2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid has a molecular weight of 509.20 g/mol, XLogP of -0.48, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-acetamidoethyl-[2-[2-(iodophosphanylamino)-6-oxo-1H-purin-9-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 136642502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).