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

C42H65N6O9P — CID 170089970

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

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170089970) has the molecular formula C42H65N6O9P and a molecular weight of 828.99 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170089970
• Molecular Formula: C42H65N6O9P
• Molecular Weight: 828.99 g/mol
• Exact Mass: 828.46
• IUPAC Name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccccc1C#N
• InChI: InChI=1S/C42H65N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-53-28-35(54-27-34-22-19-18-21-33(34)26-43)29-55-58(51,52)56-30-37-39(49)40(50)42(57-37,31-45-2)38-24-23-36-41(44)46-32-47-48(36)38/h18-19,21-24,31-32,35,37,39-40,49-50H,3-17,20,25,27-30H2,1-2H3,(H,51,52)(H2,44,46,47)/b45-31+/t35-,37-,39-,40-,42+/m1/s1
• InChIKey: PXRAFUFUHWRFMK-KEUZYOCZSA-N
• XLogP: 7.20
• TPSA: 216.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 30
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.99
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 170089970) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](/C=N/C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccccc1C#N.

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

The InChIKey is PXRAFUFUHWRFMK-KEUZYOCZSA-N. The full InChI is InChI=1S/C42H65N6O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-53-28-35(54-27-34-22-19-18-21-33(34)26-43)29-55-58(51,52)56-30-37-39(49)40(50)42(57-37,31-45-2)38-24-23-36-41(44)46-32-47-48(36)38/h18-19,21-24,31-32,35,37,39-40,49-50H,3-17,20,25,27-30H2,1-2H3,(H,51,52)(H2,44,46,47)/b45-31+/t35-,37-,39-,40-,42+/m1/s1.

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

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 828.99 g/mol, XLogP of 7.20, 30 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl [(2R)-2-[(2-cyanophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170089970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).