[(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-benzamido-3-octadecoxypropyl] hydrogen phosphate

C40H64N5O9P — CID 163260062

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-benzamido-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-benzamido-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 163260062) has the molecular formula C40H64N5O9P and a molecular weight of 789.95 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-benzamido-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-benzamido-3-octadecoxypropyl] hydrogen phosphate
• PubChem CID: 163260062
• Molecular Formula: C40H64N5O9P
• Molecular Weight: 789.95 g/mol
• Exact Mass: 789.44
• 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-benzamido-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)NC(=O)c1ccccc1
• InChI: InChI=1S/C40H64N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-51-27-32(44-39(48)31-22-19-18-20-23-31)28-52-55(49,50)53-29-34-36(46)37(47)40(2,54-34)35-25-24-33-38(41)42-30-43-45(33)35/h18-20,22-25,30,32,34,36-37,46-47H,3-17,21,26-29H2,1-2H3,(H,44,48)(H,49,50)(H2,41,42,43)/t32-,34-,36-,37-,40+/m1/s1
• InChIKey: ALEMRMIAQLPSOE-SRRRCWDJSA-N
• XLogP: 6.86
• TPSA: 199.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.95
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	5
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-benzamido-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-benzamido-3-octadecoxypropyl] hydrogen phosphate (CID 163260062) 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-benzamido-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-benzamido-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-benzamido-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)NC(=O)c1ccccc1.

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-benzamido-3-octadecoxypropyl] hydrogen phosphate?

The InChIKey is ALEMRMIAQLPSOE-SRRRCWDJSA-N. The full InChI is InChI=1S/C40H64N5O9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-51-27-32(44-39(48)31-22-19-18-20-23-31)28-52-55(49,50)53-29-34-36(46)37(47)40(2,54-34)35-25-24-33-38(41)42-30-43-45(33)35/h18-20,22-25,30,32,34,36-37,46-47H,3-17,21,26-29H2,1-2H3,(H,44,48)(H,49,50)(H2,41,42,43)/t32-,34-,36-,37-,40+/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-benzamido-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-benzamido-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 789.95 g/mol, XLogP of 6.86, 28 rotatable bonds, 5 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-benzamido-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 163260062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).