2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid

C13H24N6O8P2 — CID 135566946

About 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid

2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid (PubChem CID 135566946) has the molecular formula C13H24N6O8P2 and a molecular weight of 454.32 g/mol. Its IUPAC name is 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
• PubChem CID: 135566946
• Molecular Formula: C13H24N6O8P2
• Molecular Weight: 454.32 g/mol
• Exact Mass: 454.11
• IUPAC Name: 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid
• SMILES: Nc1nc2c(ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1
• InChI: InChI=1S/C13H24N6O8P2/c14-13-16-11-10(12(20)17-13)15-9-19(11)2-1-18(4-7-28(21,22)23)3-5-27-6-8-29(24,25)26/h9H,1-8H2,(H2,21,22,23)(H2,24,25,26)(H3,14,16,17,20)
• InChIKey: ONMAFLJUDYCSLA-UHFFFAOYSA-N
• XLogP: -1.62
• TPSA: 217.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.32
LogP ≤ 5	-1.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid?

The IUPAC name of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid (CID 135566946) is 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid.

What is the SMILES notation for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid?

The canonical SMILES for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid is Nc1nc2c(ncn2CCN(CCOCCP(=O)(O)O)CCP(=O)(O)O)c(=O)[nH]1.

What is the InChIKey of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid?

The InChIKey is ONMAFLJUDYCSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O8P2/c14-13-16-11-10(12(20)17-13)15-9-19(11)2-1-18(4-7-28(21,22)23)3-5-27-6-8-29(24,25)26/h9H,1-8H2,(H2,21,22,23)(H2,24,25,26)(H3,14,16,17,20).

What are the key properties of 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid?

2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid has a molecular weight of 454.32 g/mol, XLogP of -1.62, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethyl-[2-(2-phosphonoethoxy)ethyl]amino]ethylphosphonic acid is sourced from PubChem (CID 135566946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).