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

C21H23F2N6O6P — CID 166135816

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

ethyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 166135816) has the molecular formula C21H23F2N6O6P and a molecular weight of 524.42 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166135816
• Molecular Formula: C21H23F2N6O6P
• Molecular Weight: 524.42 g/mol
• Exact Mass: 524.14
• IUPAC Name: ethyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)nc(F)nc32)O1)Oc1ccccc1
• InChI: InChI=1S/C21H23F2N6O6P/c1-3-32-20(30)12(2)28-36(31,35-13-7-5-4-6-8-13)11-33-15-9-14(22)19(34-15)29-10-25-16-17(24)26-21(23)27-18(16)29/h4-10,12,15,19H,3,11H2,1-2H3,(H,28,31)(H2,24,26,27)/t12-,15-,19+,36?/m0/s1
• InChIKey: FDSXSRJDVNDVOZ-WSNYHJCVSA-N
• XLogP: 3.04
• TPSA: 152.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	3.04
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-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate (CID 166135816) is ethyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for ethyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CO[C@@H]1C=C(F)[C@H](n2cnc3c(N)nc(F)nc32)O1)Oc1ccccc1.

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

The InChIKey is FDSXSRJDVNDVOZ-WSNYHJCVSA-N. The full InChI is InChI=1S/C21H23F2N6O6P/c1-3-32-20(30)12(2)28-36(31,35-13-7-5-4-6-8-13)11-33-15-9-14(22)19(34-15)29-10-25-16-17(24)26-21(23)27-18(16)29/h4-10,12,15,19H,3,11H2,1-2H3,(H,28,31)(H2,24,26,27)/t12-,15-,19+,36?/m0/s1.

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

ethyl (2S)-2-[[[(2R,5R)-5-(6-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 524.42 g/mol, XLogP of 3.04, 10 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-amino-2-fluoropurin-9-yl)-4-fluoro-2,5-dihydrofuran-2-yl]oxymethyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166135816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).