[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] hydrogen phosphate

C42H68FN4O11PS — CID 170084074

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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] hydrogen phosphate (PubChem CID 170084074) has the molecular formula C42H68FN4O11PS and a molecular weight of 887.06 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] hydrogen phosphate
• PubChem CID: 170084074
• Molecular Formula: C42H68FN4O11PS
• Molecular Weight: 887.06 g/mol
• Exact Mass: 886.43
• 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](CCOCc1cc(F)cc(S(C)(=O)=O)c1)OP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C42H68FN4O11PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-54-29-34(22-24-55-28-32-25-33(43)27-35(26-32)60(3,52)53)58-59(50,51)56-30-37-39(48)40(49)42(2,57-37)38-21-20-36-41(44)45-31-46-47(36)38/h20-21,25-27,31,34,37,39-40,48-49H,4-19,22-24,28-30H2,1-3H3,(H,50,51)(H2,44,45,46)/t34-,37+,39+,40+,42-/m0/s1
• InChIKey: WLULIQXIABYULI-WFQZOVTCSA-N
• XLogP: 7.58
• TPSA: 214.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	887.06
LogP ≤ 5	7.58
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': '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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] hydrogen phosphate (CID 170084074) 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](CCOCc1cc(F)cc(S(C)(=O)=O)c1)OP(=O)(O)OC[C@H]1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.

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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] hydrogen phosphate?

The InChIKey is WLULIQXIABYULI-WFQZOVTCSA-N. The full InChI is InChI=1S/C42H68FN4O11PS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-54-29-34(22-24-55-28-32-25-33(43)27-35(26-32)60(3,52)53)58-59(50,51)56-30-37-39(48)40(49)42(2,57-37)38-21-20-36-41(44)45-31-46-47(36)38/h20-21,25-27,31,34,37,39-40,48-49H,4-19,22-24,28-30H2,1-3H3,(H,50,51)(H2,44,45,46)/t34-,37+,39+,40+,42-/m0/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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] hydrogen phosphate has a molecular weight of 887.06 g/mol, XLogP of 7.58, 31 rotatable bonds, 4 hydrogen bond donors, and 14 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 [(2S)-4-[(3-fluoro-5-methylsulfonylphenyl)methoxy]-1-octadecoxybutan-2-yl] hydrogen phosphate is sourced from PubChem (CID 170084074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).