[(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C41H67N4O9P — CID 170090195

About [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 170090195) has the molecular formula C41H67N4O9P and a molecular weight of 790.98 g/mol. Its IUPAC name is [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 170090195
• Molecular Formula: C41H67N4O9P
• Molecular Weight: 790.98 g/mol
• Exact Mass: 790.46
• IUPAC Name: [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C)cc1
• InChI: InChI=1S/C41H67N4O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-50-28-34(51-27-33-22-20-32(2)21-23-33)29-52-55(48,49)53-30-36-38(46)39(47)41(3,54-36)37-25-24-35-40(42)43-31-44-45(35)37/h20-25,31,34,36,38-39,46-47H,4-19,26-30H2,1-3H3,(H,48,49)(H2,42,43,44)/t34-,36?,38-,39-,41+/m1/s1
• InChIKey: APNTYKICOQJSKE-RQLZBTFCSA-N
• XLogP: 7.95
• TPSA: 180.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.98
LogP ≤ 5	7.95
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 [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The IUPAC name of [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 170090195) is [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

What is the SMILES notation for [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The canonical SMILES for [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCC1O[C@@](C)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(C)cc1.

What is the InChIKey of [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is APNTYKICOQJSKE-RQLZBTFCSA-N. The full InChI is InChI=1S/C41H67N4O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-50-28-34(51-27-33-22-20-32(2)21-23-33)29-52-55(48,49)53-30-36-38(46)39(47)41(3,54-36)37-25-24-35-40(42)43-31-44-45(35)37/h20-25,31,34,36,38-39,46-47H,4-19,26-30H2,1-3H3,(H,48,49)(H2,42,43,44)/t34-,36?,38-,39-,41+/m1/s1.

What are the key properties of [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?

[(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 790.98 g/mol, XLogP of 7.95, 29 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(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-[(4-methylphenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 170090195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).