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

C25H33FN7O8P — CID 156841918

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

ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 156841918) has the molecular formula C25H33FN7O8P and a molecular weight of 609.55 g/mol. Its IUPAC name is ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-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-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 156841918
• Molecular Formula: C25H33FN7O8P
• Molecular Weight: 609.55 g/mol
• Exact Mass: 609.21
• IUPAC Name: ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCOC(=O)C(C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@](F)(CO)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H33FN7O8P/c1-3-38-22(36)14(2)32-42(37,41-16-7-5-4-6-8-16)39-11-17-19(35)25(26,12-34)23(40-17)33-13-28-18-20(29-15-9-10-15)30-24(27)31-21(18)33/h4-8,13-15,17,19,23,34-35H,3,9-12H2,1-2H3,(H,32,37)(H3,27,29,30,31)/t14?,17-,19-,23-,25-,42-/m1/s1
• InChIKey: AYQHHKLLRTVUBL-LDLFBMIVSA-N
• XLogP: 1.69
• TPSA: 205.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.55
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-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-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 156841918) is ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-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-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-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-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCOC(=O)C(C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@@](F)(CO)[C@@H]1O)Oc1ccccc1.

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

The InChIKey is AYQHHKLLRTVUBL-LDLFBMIVSA-N. The full InChI is InChI=1S/C25H33FN7O8P/c1-3-38-22(36)14(2)32-42(37,41-16-7-5-4-6-8-16)39-11-17-19(35)25(26,12-34)23(40-17)33-13-28-18-20(29-15-9-10-15)30-24(27)31-21(18)33/h4-8,13-15,17,19,23,34-35H,3,9-12H2,1-2H3,(H,32,37)(H3,27,29,30,31)/t14?,17-,19-,23-,25-,42-/m1/s1.

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

ethyl 2-[[[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 609.55 g/mol, XLogP of 1.69, 13 rotatable bonds, 5 hydrogen bond donors, and 14 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-fluoro-3-hydroxy-4-(hydroxymethyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156841918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).