[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate

C40H60ClN4O9P — CID 163453298

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163453298) has the molecular formula C40H60ClN4O9P and a molecular weight of 807.37 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 163453298
• Molecular Formula: C40H60ClN4O9P
• Molecular Weight: 807.37 g/mol
• Exact Mass: 806.38
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1Cl
• InChI: InChI=1S/C40H60ClN4O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-50-27-31(53-35-21-18-17-20-32(35)41)28-51-55(48,49)52-29-36-38(46)39(47)40(30-42,54-36)37-23-22-34-33(43)24-25-44-45(34)37/h17-18,20-25,31,36,38-39,46-47H,2-16,19,26-29,43H2,1H3,(H,48,49)/t31-,36-,38-,39-,40+/m1/s1
• InChIKey: ABPIXXSLBBPBBZ-QYHGPMPUSA-N
• XLogP: 8.27
• TPSA: 191.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.37
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate (CID 163453298) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O)Oc1ccccc1Cl.

What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is ABPIXXSLBBPBBZ-QYHGPMPUSA-N. The full InChI is InChI=1S/C40H60ClN4O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-50-27-31(53-35-21-18-17-20-32(35)41)28-51-55(48,49)52-29-36-38(46)39(47)40(30-42,54-36)37-23-22-34-33(43)24-25-44-45(34)37/h17-18,20-25,31,36,38-39,46-47H,2-16,19,26-29,43H2,1H3,(H,48,49)/t31-,36-,38-,39-,40+/m1/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 807.37 g/mol, XLogP of 8.27, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(2-chlorophenoxy)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163453298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).