[(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate

C41H62ClN4O9P — CID 170088450

About [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate

[(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170088450) has the molecular formula C41H62ClN4O9P and a molecular weight of 821.39 g/mol. Its IUPAC name is [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 170088450
• Molecular Formula: C41H62ClN4O9P
• Molecular Weight: 821.39 g/mol
• Exact Mass: 820.39
• IUPAC Name: [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(Cl)cc1
• InChI: InChI=1S/C41H62ClN4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-51-27-35(52-26-33-19-21-34(42)22-20-33)28-53-56(49,50)54-29-37-39(47)40(48)41(30-43,55-37)38-24-23-36-32(2)44-31-45-46(36)38/h19-24,31,35,37,39-40,47-48H,3-18,25-29H2,1-2H3,(H,49,50)/t35-,37-,39-,40-,41+/m1/s1
• InChIKey: PFIVXDCFPFKORE-BSWAHROMSA-N
• XLogP: 8.53
• TPSA: 177.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.39
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	3
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)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 170088450) is [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(Cl)cc1.

What is the InChIKey of [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is PFIVXDCFPFKORE-BSWAHROMSA-N. The full InChI is InChI=1S/C41H62ClN4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-51-27-35(52-26-33-19-21-34(42)22-20-33)28-53-56(49,50)54-29-37-39(47)40(48)41(30-43,55-37)38-24-23-36-32(2)44-31-45-46(36)38/h19-24,31,35,37,39-40,47-48H,3-18,25-29H2,1-2H3,(H,49,50)/t35-,37-,39-,40-,41+/m1/s1.

What are the key properties of [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate?

[(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 821.39 g/mol, XLogP of 8.53, 29 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(4-chlorophenyl)methoxy]-3-octadecoxypropyl] [(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170088450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).