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

C32H53N4O8P — CID 170088465

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

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate (PubChem CID 170088465) has the molecular formula C32H53N4O8P and a molecular weight of 652.77 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 3-hexadecoxypropyl 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 3-hexadecoxypropyl hydrogen phosphate
• PubChem CID: 170088465
• Molecular Formula: C32H53N4O8P
• Molecular Weight: 652.77 g/mol
• Exact Mass: 652.36
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCOCCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C32H53N4O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-41-22-16-23-42-45(39,40)43-24-28-30(37)31(38)32(25-33,44-28)29-18-17-27-26(34)19-20-35-36(27)29/h17-20,28,30-31,37-38H,2-16,21-24,34H2,1H3,(H,39,40)/t28-,30-,31-,32+/m1/s1
• InChIKey: UFVMDKIFSZUEMO-MRRSUHGZSA-N
• XLogP: 5.78
• TPSA: 181.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.77
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 3-hexadecoxypropyl 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 3-hexadecoxypropyl hydrogen phosphate (CID 170088465) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl 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 3-hexadecoxypropyl 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 3-hexadecoxypropyl hydrogen phosphate is CCCCCCCCCCCCCCCCOCCCOP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ccnn23)[C@H](O)[C@@H]1O.

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 3-hexadecoxypropyl hydrogen phosphate?

The InChIKey is UFVMDKIFSZUEMO-MRRSUHGZSA-N. The full InChI is InChI=1S/C32H53N4O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-41-22-16-23-42-45(39,40)43-24-28-30(37)31(38)32(25-33,44-28)29-18-17-27-26(34)19-20-35-36(27)29/h17-20,28,30-31,37-38H,2-16,21-24,34H2,1H3,(H,39,40)/t28-,30-,31-,32+/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 3-hexadecoxypropyl hydrogen phosphate?

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate has a molecular weight of 652.77 g/mol, XLogP of 5.78, 24 rotatable bonds, 4 hydrogen bond donors, and 11 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 3-hexadecoxypropyl hydrogen phosphate is sourced from PubChem (CID 170088465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).