2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid

C14H18N5O7P — CID 136953531

About 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid (PubChem CID 136953531) has the molecular formula C14H18N5O7P and a molecular weight of 399.30 g/mol. Its IUPAC name is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid.

Molecular Properties

• Compound Name: 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid
• PubChem CID: 136953531
• Molecular Formula: C14H18N5O7P
• Molecular Weight: 399.30 g/mol
• Exact Mass: 399.09
• IUPAC Name: 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid
• SMILES: CC1=C(COP(=O)(O)COCCn2cnc3c(=O)[nH]c(N)nc32)OC(=O)C1
• InChI: InChI=1S/C14H18N5O7P/c1-8-4-10(20)26-9(8)5-25-27(22,23)7-24-3-2-19-6-16-11-12(19)17-14(15)18-13(11)21/h6H,2-5,7H2,1H3,(H,22,23)(H3,15,17,18,21)
• InChIKey: VYKMEXJXEPRPGN-UHFFFAOYSA-N
• XLogP: 0.10
• TPSA: 171.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.30
LogP ≤ 5	0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid?

The IUPAC name of 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid (CID 136953531) is 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid.

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

The canonical SMILES for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid is CC1=C(COP(=O)(O)COCCn2cnc3c(=O)[nH]c(N)nc32)OC(=O)C1.

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

The InChIKey is VYKMEXJXEPRPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N5O7P/c1-8-4-10(20)26-9(8)5-25-27(22,23)7-24-3-2-19-6-16-11-12(19)17-14(15)18-13(11)21/h6H,2-5,7H2,1H3,(H,22,23)(H3,15,17,18,21).

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

2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid has a molecular weight of 399.30 g/mol, XLogP of 0.10, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(4-methyl-2-oxo-3H-furan-5-yl)methoxy]phosphinic acid is sourced from PubChem (CID 136953531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).