propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C31H40FN4O10P — CID 161453280

About propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 161453280) has the molecular formula C31H40FN4O10P and a molecular weight of 678.65 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 161453280
• Molecular Formula: C31H40FN4O10P
• Molecular Weight: 678.65 g/mol
• Exact Mass: 678.25
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ccnn23)O[C@](CF)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1OC(=O)CC
• InChI: InChI=1S/C31H40FN4O10P/c1-6-25(37)43-28-27(24-14-13-23-22(33)15-16-34-36(23)24)45-31(17-32,29(28)44-26(38)7-2)18-41-47(40,46-21-11-9-8-10-12-21)35-20(5)30(39)42-19(3)4/h8-16,19-20,27-29H,6-7,17-18,33H2,1-5H3,(H,35,40)/t20-,27-,28-,29-,31+,47-/m0/s1
• InChIKey: JWZVUGGWHVPPHB-HJFHJWBASA-N
• XLogP: 4.47
• TPSA: 179.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.65
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 161453280) is propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ccnn23)O[C@](CF)(CO[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc2ccccc2)[C@H]1OC(=O)CC.

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

The InChIKey is JWZVUGGWHVPPHB-HJFHJWBASA-N. The full InChI is InChI=1S/C31H40FN4O10P/c1-6-25(37)43-28-27(24-14-13-23-22(33)15-16-34-36(23)24)45-31(17-32,29(28)44-26(38)7-2)18-41-47(40,46-21-11-9-8-10-12-21)35-20(5)30(39)42-19(3)4/h8-16,19-20,27-29H,6-7,17-18,33H2,1-5H3,(H,35,40)/t20-,27-,28-,29-,31+,47-/m0/s1.

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

propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 678.65 g/mol, XLogP of 4.47, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-(fluoromethyl)-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 161453280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).