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

C33H40N5O10P — CID 170231817

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

cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170231817) has the molecular formula C33H40N5O10P and a molecular weight of 697.68 g/mol. Its IUPAC name is cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170231817
• Molecular Formula: C33H40N5O10P
• Molecular Weight: 697.68 g/mol
• Exact Mass: 697.25
• IUPAC Name: cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-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@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC2CCC2)Oc2ccccc2)[C@H]1OC(=O)CC
• InChI: InChI=1S/C33H40N5O10P/c1-4-27(39)45-30-29(26-15-14-25-24(35)16-17-36-38(25)26)47-33(19-34,31(30)46-28(40)5-2)20-44-49(42,48-23-12-7-6-8-13-23)37-21(3)32(41)43-18-22-10-9-11-22/h6-8,12-17,21-22,29-31H,4-5,9-11,18,20,35H2,1-3H3,(H,37,42)/t21-,29-,30-,31-,33+,49-/m0/s1
• InChIKey: FTKBUBIQQZWKOT-JPCJDZNWSA-N
• XLogP: 4.42
• TPSA: 202.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.68
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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

The IUPAC name of cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170231817) is cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-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@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC2CCC2)Oc2ccccc2)[C@H]1OC(=O)CC.

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

The InChIKey is FTKBUBIQQZWKOT-JPCJDZNWSA-N. The full InChI is InChI=1S/C33H40N5O10P/c1-4-27(39)45-30-29(26-15-14-25-24(35)16-17-36-38(25)26)47-33(19-34,31(30)46-28(40)5-2)20-44-49(42,48-23-12-7-6-8-13-23)37-21(3)32(41)43-18-22-10-9-11-22/h6-8,12-17,21-22,29-31H,4-5,9-11,18,20,35H2,1-3H3,(H,37,42)/t21-,29-,30-,31-,33+,49-/m0/s1.

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

cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 697.68 g/mol, XLogP of 4.42, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutylmethyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170231817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).