ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C26H33FN7O7P — CID 166015876

About ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166015876) has the molecular formula C26H33FN7O7P and a molecular weight of 605.56 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166015876
• Molecular Formula: C26H33FN7O7P
• Molecular Weight: 605.56 g/mol
• Exact Mass: 605.22
• IUPAC Name: ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C[C@@]1(F)[C@H](O)[C@@H](CO[P@](=O)(NC(C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC3CC3)nc(N)nc21
• InChI: InChI=1S/C26H33FN7O7P/c1-4-26(27)20(35)18(13-39-42(37,33-15(3)23(36)38-5-2)41-17-9-7-6-8-10-17)40-24(26)34-14-29-19-21(30-16-11-12-16)31-25(28)32-22(19)34/h4,6-10,14-16,18,20,24,35H,1,5,11-13H2,2-3H3,(H,33,37)(H3,28,30,31,32)/t15?,18-,20-,24-,26-,42-/m1/s1
• InChIKey: VICSVINTWABOIX-YBDFBISHSA-N
• XLogP: 2.88
• TPSA: 184.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166015876) is ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C[C@@]1(F)[C@H](O)[C@@H](CO[P@](=O)(NC(C)C(=O)OCC)Oc2ccccc2)O[C@H]1n1cnc2c(NC3CC3)nc(N)nc21.

What is the InChIKey of ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VICSVINTWABOIX-YBDFBISHSA-N. The full InChI is InChI=1S/C26H33FN7O7P/c1-4-26(27)20(35)18(13-39-42(37,33-15(3)23(36)38-5-2)41-17-9-7-6-8-10-17)40-24(26)34-14-29-19-21(30-16-11-12-16)31-25(28)32-22(19)34/h4,6-10,14-16,18,20,24,35H,1,5,11-13H2,2-3H3,(H,33,37)(H3,28,30,31,32)/t15?,18-,20-,24-,26-,42-/m1/s1.

What are the key properties of ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 605.56 g/mol, XLogP of 2.88, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166015876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).