[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

C33H38N5O9P — CID 58059526

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (PubChem CID 58059526) has the molecular formula C33H38N5O9P and a molecular weight of 679.67 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
• PubChem CID: 58059526
• Molecular Formula: C33H38N5O9P
• Molecular Weight: 679.67 g/mol
• Exact Mass: 679.24
• IUPAC Name: [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1cccc2ccccc12
• InChI: InChI=1S/C33H38N5O9P/c1-6-43-31(40)21(4)37-48(42,47-26-13-9-11-22-10-7-8-12-23(22)26)44-18-27-29(45-30(39)20(2)3)32(5,41)33(19-34,46-27)28-15-14-25-24(35)16-17-36-38(25)28/h7-17,20-21,27,29,41H,6,18,35H2,1-5H3,(H,37,42)/t21-,27+,29+,32+,33-,48?/m0/s1
• InChIKey: FCLZGXDRNWZEOS-HYKPGIFWSA-N
• XLogP: 4.25
• TPSA: 196.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.67
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?

The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate (CID 58059526) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate.

What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?

The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is CCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@](C)(O)[C@@H]1OC(=O)C(C)C)Oc1cccc2ccccc12.

What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?

The InChIKey is FCLZGXDRNWZEOS-HYKPGIFWSA-N. The full InChI is InChI=1S/C33H38N5O9P/c1-6-43-31(40)21(4)37-48(42,47-26-13-9-11-22-10-7-8-12-23(22)26)44-18-27-29(45-30(39)20(2)3)32(5,41)33(19-34,46-27)28-15-14-25-24(35)16-17-36-38(25)28/h7-17,20-21,27,29,41H,6,18,35H2,1-5H3,(H,37,42)/t21-,27+,29+,32+,33-,48?/m0/s1.

What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate?

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate has a molecular weight of 679.67 g/mol, XLogP of 4.25, 12 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-2-[[[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-naphthalen-1-yloxyphosphoryl]oxymethyl]-4-hydroxy-4-methyloxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 58059526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).