propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32FN6O7P — CID 166015946

About propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 166015946) has the molecular formula C25H32FN6O7P and a molecular weight of 578.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 166015946
• Molecular Formula: C25H32FN6O7P
• Molecular Weight: 578.54 g/mol
• Exact Mass: 578.21
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1cnc2c(NC)ncnc21
• InChI: InChI=1S/C25H32FN6O7P/c1-6-25(26)20(33)18(38-24(25)32-14-30-19-21(27-5)28-13-29-22(19)32)12-36-40(35,39-17-10-8-7-9-11-17)31-16(4)23(34)37-15(2)3/h6-11,13-16,18,20,24,33H,1,12H2,2-5H3,(H,31,35)(H,27,28,29)/t16?,18-,20-,24-,25-,40?/m1/s1
• InChIKey: FFGHAFVCNBTLLN-APTJKFDTSA-N
• XLogP: 3.15
• TPSA: 158.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.54
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 166015946) is propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)O[C@H]1n1cnc2c(NC)ncnc21.

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

The InChIKey is FFGHAFVCNBTLLN-APTJKFDTSA-N. The full InChI is InChI=1S/C25H32FN6O7P/c1-6-25(26)20(33)18(38-24(25)32-14-30-19-21(27-5)28-13-29-22(19)32)12-36-40(35,39-17-10-8-7-9-11-17)31-16(4)23(34)37-15(2)3/h6-11,13-16,18,20,24,33H,1,12H2,2-5H3,(H,31,35)(H,27,28,29)/t16?,18-,20-,24-,25-,40?/m1/s1.

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

propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 578.54 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,4R,5R)-4-ethenyl-4-fluoro-3-hydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 166015946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).