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

C39H59ClN5O9P — CID 167478087

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

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate (PubChem CID 167478087) has the molecular formula C39H59ClN5O9P and a molecular weight of 808.35 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-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] 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-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate
• PubChem CID: 167478087
• Molecular Formula: C39H59ClN5O9P
• Molecular Weight: 808.35 g/mol
• Exact Mass: 807.37
• IUPAC Name: [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(Cl)cc(C#N)c1
• InChI: InChI=1S/C39H59ClN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-50-25-32(51-24-30-20-29(23-41)21-31(40)22-30)26-52-55(48,49)53-27-39(2)37(47)35(46)36(54-39)33-17-18-34-38(42)43-28-44-45(33)34/h17-18,20-22,28,32,35-37,46-47H,3-16,19,24-27H2,1-2H3,(H,48,49)(H2,42,43,44)/t32-,35-,36-,37-,39+/m0/s1
• InChIKey: LYKFXMFNWYFIOF-VDQDSPIDSA-N
• XLogP: 7.61
• TPSA: 203.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.35
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] 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-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate (CID 167478087) is [(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] 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-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] 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-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCOC[C@@H](COP(=O)(O)OC[C@@]1(C)O[C@@H](c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(Cl)cc(C#N)c1.

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

The InChIKey is LYKFXMFNWYFIOF-VDQDSPIDSA-N. The full InChI is InChI=1S/C39H59ClN5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-50-25-32(51-24-30-20-29(23-41)21-31(40)22-30)26-52-55(48,49)53-27-39(2)37(47)35(46)36(54-39)33-17-18-34-38(42)43-28-44-45(33)34/h17-18,20-22,28,32,35-37,46-47H,3-16,19,24-27H2,1-2H3,(H,48,49)(H2,42,43,44)/t32-,35-,36-,37-,39+/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-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate?

[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate has a molecular weight of 808.35 g/mol, XLogP of 7.61, 27 rotatable bonds, 4 hydrogen bond donors, and 13 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-2-methyloxolan-2-yl]methyl [(2S)-2-[(3-chloro-5-cyanophenyl)methoxy]-3-hexadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 167478087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).