propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H32FN4O7P — CID 58069376

About propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 58069376) has the molecular formula C25H32FN4O7P and a molecular weight of 550.52 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 58069376
• Molecular Formula: C25H32FN4O7P
• Molecular Weight: 550.52 g/mol
• Exact Mass: 550.20
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ccnn23)[C@H](F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C25H32FN4O7P/c1-15(2)35-24(32)16(3)29-38(33,37-17-8-6-5-7-9-17)34-14-20-22(31)23(26)25(4,36-20)21-11-10-19-18(27)12-13-28-30(19)21/h5-13,15-16,20,22-23,31H,14,27H2,1-4H3,(H,29,33)/t16-,20-,22-,23-,25+,38?/m1/s1
• InChIKey: GCRZUZVYLNUEMC-RCNUEWADSA-N
• XLogP: 3.36
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.52
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 58069376) is propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(OC[C@H]1O[C@@](C)(c2ccc3c(N)ccnn23)[C@H](F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is GCRZUZVYLNUEMC-RCNUEWADSA-N. The full InChI is InChI=1S/C25H32FN4O7P/c1-15(2)35-24(32)16(3)29-38(33,37-17-8-6-5-7-9-17)34-14-20-22(31)23(26)25(4,36-20)21-11-10-19-18(27)12-13-28-30(19)21/h5-13,15-16,20,22-23,31H,14,27H2,1-4H3,(H,29,33)/t16-,20-,22-,23-,25+,38?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 550.52 g/mol, XLogP of 3.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-4-fluoro-3-hydroxy-5-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 58069376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).