ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate

C22H26FN6O6P — CID 166135808

About ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate

ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate (PubChem CID 166135808) has the molecular formula C22H26FN6O6P and a molecular weight of 520.46 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
• PubChem CID: 166135808
• Molecular Formula: C22H26FN6O6P
• Molecular Weight: 520.46 g/mol
• Exact Mass: 520.16
• IUPAC Name: ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate
• SMILES: CCOC(=O)[C@H](CC)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1
• InChI: InChI=1S/C22H26FN6O6P/c1-3-16(22(30)32-4-2)28-36(31,35-14-8-6-5-7-9-14)13-33-17-10-15(23)21(34-17)29-12-27-18-19(24)25-11-26-20(18)29/h5-12,16-17,21H,3-4,13H2,1-2H3,(H,28,31)(H2,24,25,26)/t16-,17-,21+,36+/m0/s1
• InChIKey: JLSKWWFSASVMBD-RNYXXKSYSA-N
• XLogP: 3.29
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
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 ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate (CID 166135808) is ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate is CCOC(=O)[C@H](CC)N[P@@](=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)ncnc32)O1)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate?

The InChIKey is JLSKWWFSASVMBD-RNYXXKSYSA-N. The full InChI is InChI=1S/C22H26FN6O6P/c1-3-16(22(30)32-4-2)28-36(31,35-14-8-6-5-7-9-14)13-33-17-10-15(23)21(34-17)29-12-27-18-19(24)25-11-26-20(18)29/h5-12,16-17,21H,3-4,13H2,1-2H3,(H,28,31)(H2,24,25,26)/t16-,17-,21+,36+/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate?

ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate has a molecular weight of 520.46 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]butanoate is sourced from PubChem (CID 166135808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).