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

C43H64N5O11P — CID 164995372

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-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-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 164995372) has the molecular formula C43H64N5O11P and a molecular weight of 857.98 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-(4-cyano-3,5-dimethoxyphenoxy)-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-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 164995372
• Molecular Formula: C43H64N5O11P
• Molecular Weight: 857.98 g/mol
• Exact Mass: 857.43
• 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-(4-cyano-3,5-dimethoxyphenoxy)-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)Oc1cc(OC)c(C#N)c(OC)c1
• InChI: InChI=1S/C43H64N5O11P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-55-28-33(58-32-25-37(53-2)34(27-44)38(26-32)54-3)29-56-60(51,52)57-30-39-41(49)42(50)43(31-45,59-39)40-21-20-36-35(46)22-23-47-48(36)40/h20-23,25-26,33,39,41-42,49-50H,4-19,24,28-30,46H2,1-3H3,(H,51,52)/t33-,39-,41-,42-,43+/m1/s1
• InChIKey: QLDLTTJZICXUKE-PLCSWQOZSA-N
• XLogP: 7.50
• TPSA: 233.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.98
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-(4-cyano-3,5-dimethoxyphenoxy)-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-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate (CID 164995372) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-(4-cyano-3,5-dimethoxyphenoxy)-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-(4-cyano-3,5-dimethoxyphenoxy)-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-(4-cyano-3,5-dimethoxyphenoxy)-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)Oc1cc(OC)c(C#N)c(OC)c1.

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-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is QLDLTTJZICXUKE-PLCSWQOZSA-N. The full InChI is InChI=1S/C43H64N5O11P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-55-28-33(58-32-25-37(53-2)34(27-44)38(26-32)54-3)29-56-60(51,52)57-30-39-41(49)42(50)43(31-45,59-39)40-21-20-36-35(46)22-23-47-48(36)40/h20-23,25-26,33,39,41-42,49-50H,4-19,24,28-30,46H2,1-3H3,(H,51,52)/t33-,39-,41-,42-,43+/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-(4-cyano-3,5-dimethoxyphenoxy)-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-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 857.98 g/mol, XLogP of 7.50, 30 rotatable bonds, 4 hydrogen bond donors, and 15 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-(4-cyano-3,5-dimethoxyphenoxy)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 164995372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).