2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid

C14H18N5O8P — CID 118968337

About 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid

2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid (PubChem CID 118968337) has the molecular formula C14H18N5O8P and a molecular weight of 415.30 g/mol. Its IUPAC name is 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid.

Molecular Properties

• Compound Name: 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid
• PubChem CID: 118968337
• Molecular Formula: C14H18N5O8P
• Molecular Weight: 415.30 g/mol
• Exact Mass: 415.09
• IUPAC Name: 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid
• SMILES: COc1nc(N)nc2c1ncn2CCOCP(=O)(O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C14H18N5O8P/c1-8-9(27-14(20)26-8)5-25-28(21,22)7-24-4-3-19-6-16-10-11(19)17-13(15)18-12(10)23-2/h6H,3-5,7H2,1-2H3,(H,21,22)(H2,15,17,18)
• InChIKey: KZETUZHQWPFJFH-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 177.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.30
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid?

The IUPAC name of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid (CID 118968337) is 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid.

What is the SMILES notation for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid?

The canonical SMILES for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid is COc1nc(N)nc2c1ncn2CCOCP(=O)(O)OCc1oc(=O)oc1C.

What is the InChIKey of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid?

The InChIKey is KZETUZHQWPFJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N5O8P/c1-8-9(27-14(20)26-8)5-25-28(21,22)7-24-4-3-19-6-16-10-11(19)17-13(15)18-12(10)23-2/h6H,3-5,7H2,1-2H3,(H,21,22)(H2,15,17,18).

What are the key properties of 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid?

2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid has a molecular weight of 415.30 g/mol, XLogP of 0.65, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-6-methoxypurin-9-yl)ethoxymethyl-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxy]phosphinic acid is sourced from PubChem (CID 118968337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).