[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium

C17H25F2N5O6P+ — CID 140966513

About [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium

[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium (PubChem CID 140966513) has the molecular formula C17H25F2N5O6P+ and a molecular weight of 464.39 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium
• PubChem CID: 140966513
• Molecular Formula: C17H25F2N5O6P+
• Molecular Weight: 464.39 g/mol
• Exact Mass: 464.15
• IUPAC Name: [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COC)[C@@H](O[P+](=O)OC(C)C)[C@@]1(C)F
• InChI: InChI=1S/C17H25F2N5O6P/c1-6-27-12-10-11(22-15(20)23-12)24(8-21-10)14-16(4,18)13(17(19,28-14)7-26-5)30-31(25)29-9(2)3/h8-9,13-14H,6-7H2,1-5H3,(H2,20,22,23)/q+1/t13-,14+,16+,17+/m0/s1
• InChIKey: GNEUBYLKUAIRSU-XOSAIJSUSA-N
• XLogP: 2.84
• TPSA: 132.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.39
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium?

The IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium (CID 140966513) is [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium.

What is the SMILES notation for [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium?

The canonical SMILES for [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@](F)(COC)[C@@H](O[P+](=O)OC(C)C)[C@@]1(C)F.

What is the InChIKey of [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium?

The InChIKey is GNEUBYLKUAIRSU-XOSAIJSUSA-N. The full InChI is InChI=1S/C17H25F2N5O6P/c1-6-27-12-10-11(22-15(20)23-12)24(8-21-10)14-16(4,18)13(17(19,28-14)7-26-5)30-31(25)29-9(2)3/h8-9,13-14H,6-7H2,1-5H3,(H2,20,22,23)/q+1/t13-,14+,16+,17+/m0/s1.

What are the key properties of [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium?

[(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium has a molecular weight of 464.39 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-2,4-difluoro-2-(methoxymethyl)-4-methyloxolan-3-yl]oxy-oxo-propan-2-yloxyphosphanium is sourced from PubChem (CID 140966513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).