2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C29H37N4O8P — CID 157312853

About 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 157312853) has the molecular formula C29H37N4O8P and a molecular weight of 600.61 g/mol. Its IUPAC name is 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• PubChem CID: 157312853
• Molecular Formula: C29H37N4O8P
• Molecular Weight: 600.61 g/mol
• Exact Mass: 600.23
• IUPAC Name: 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
• SMILES: CCC(CC)COC(=O)[C@@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C29H37N4O8P/c1-4-20(5-2)15-38-28(36)19(3)17-42(37,41-21-9-7-6-8-10-21)39-16-24-26(34)27(35)29(18-30,40-24)25-12-11-23-22(31)13-14-32-33(23)25/h6-14,19-20,24,26-27,34-35H,4-5,15-17,31H2,1-3H3/t19-,24+,26+,27+,29-,42?/m0/s1
• InChIKey: ATXAXOFSFQELLF-AXNKDEQCSA-N
• XLogP: 3.66
• TPSA: 178.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The IUPAC name of 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 157312853) is 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

What is the SMILES notation for 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The canonical SMILES for 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is CCC(CC)COC(=O)[C@@H](C)CP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

The InChIKey is ATXAXOFSFQELLF-AXNKDEQCSA-N. The full InChI is InChI=1S/C29H37N4O8P/c1-4-20(5-2)15-38-28(36)19(3)17-42(37,41-21-9-7-6-8-10-21)39-16-24-26(34)27(35)29(18-30,40-24)25-12-11-23-22(31)13-14-32-33(23)25/h6-14,19-20,24,26-27,34-35H,4-5,15-17,31H2,1-3H3/t19-,24+,26+,27+,29-,42?/m0/s1.

What are the key properties of 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?

2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 600.61 g/mol, XLogP of 3.66, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2R)-3-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 157312853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).