[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate

C44H67N4O9P — CID 170089563

About [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170089563) has the molecular formula C44H67N4O9P and a molecular weight of 827.01 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170089563
• Molecular Formula: C44H67N4O9P
• Molecular Weight: 827.01 g/mol
• Exact Mass: 826.46
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc2ccccc2c1
• InChI: InChI=1S/C44H67N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-53-30-37(54-29-34-23-24-35-21-18-19-22-36(35)28-34)31-55-58(51,52)56-32-39-41(49)42(50)44(2,57-39)40-26-25-38-43(45)46-33-47-48(38)40/h18-19,21-26,28,33,37,39,41-42,49-50H,3-17,20,27,29-32H2,1-2H3,(H,51,52)(H2,45,46,47)/t37-,39-,41-,42-,44+/m1/s1
• InChIKey: KSBGWUYBGLHTMW-XMCNGJRJSA-N
• XLogP: 8.80
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	827.01
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	4
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,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate (CID 170089563) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate.

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

The canonical SMILES for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc2ccccc2c1.

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

The InChIKey is KSBGWUYBGLHTMW-XMCNGJRJSA-N. The full InChI is InChI=1S/C44H67N4O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-53-30-37(54-29-34-23-24-35-21-18-19-22-36(35)28-34)31-55-58(51,52)56-32-39-41(49)42(50)44(2,57-39)40-26-25-38-43(45)46-33-47-48(38)40/h18-19,21-26,28,33,37,39,41-42,49-50H,3-17,20,27,29-32H2,1-2H3,(H,51,52)(H2,45,46,47)/t37-,39-,41-,42-,44+/m1/s1.

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 827.01 g/mol, XLogP of 8.80, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2R)-2-(naphthalen-2-ylmethoxy)-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170089563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).