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

C42H61FN5O10P — CID 164962911

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-fluoro-4-isocyano-3-methoxyphenoxy)-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-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 164962911) has the molecular formula C42H61FN5O10P and a molecular weight of 845.95 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-fluoro-4-isocyano-3-methoxyphenoxy)-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-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 164962911
• Molecular Formula: C42H61FN5O10P
• Molecular Weight: 845.95 g/mol
• Exact Mass: 845.41
• 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-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate
• SMILES: [C-]#[N+]c1ccc(O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ccnn34)[C@H](O)[C@@H]2O)c(F)c1OC
• InChI: InChI=1S/C42H61FN5O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-54-27-31(57-35-22-20-33(46-2)40(53-3)38(35)43)28-55-59(51,52)56-29-36-39(49)41(50)42(30-44,58-36)37-23-21-34-32(45)24-25-47-48(34)37/h20-25,31,36,39,41,49-50H,4-19,26-29,45H2,1,3H3,(H,51,52)/t31-,36-,39-,41-,42+/m1/s1
• InChIKey: GBHZBTOPAQMYFF-AHRANYKZSA-N
• XLogP: 8.31
• TPSA: 204.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.95
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-fluoro-4-isocyano-3-methoxyphenoxy)-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-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate (CID 164962911) 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-fluoro-4-isocyano-3-methoxyphenoxy)-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-fluoro-4-isocyano-3-methoxyphenoxy)-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-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate is [C-]#[N+]c1ccc(O[C@H](COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@H]2O[C@@](C#N)(c3ccc4c(N)ccnn34)[C@H](O)[C@@H]2O)c(F)c1OC.

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-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is GBHZBTOPAQMYFF-AHRANYKZSA-N. The full InChI is InChI=1S/C42H61FN5O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-54-27-31(57-35-22-20-33(46-2)40(53-3)38(35)43)28-55-59(51,52)56-29-36-39(49)41(50)42(30-44,58-36)37-23-21-34-32(45)24-25-47-48(34)37/h20-25,31,36,39,41,49-50H,4-19,26-29,45H2,1,3H3,(H,51,52)/t31-,36-,39-,41-,42+/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-fluoro-4-isocyano-3-methoxyphenoxy)-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-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 845.95 g/mol, XLogP of 8.31, 29 rotatable bonds, 4 hydrogen bond donors, and 13 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-fluoro-4-isocyano-3-methoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 164962911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).