[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate

C39H61N4O8P — CID 167477720

About [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate (PubChem CID 167477720) has the molecular formula C39H61N4O8P and a molecular weight of 744.91 g/mol. Its IUPAC name is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate
• PubChem CID: 167477720
• Molecular Formula: C39H61N4O8P
• Molecular Weight: 744.91 g/mol
• Exact Mass: 744.42
• IUPAC Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccccc1
• InChI: InChI=1S/C39H61N4O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(48-27-30-22-19-18-20-23-30)28-49-52(46,47)51-37-38(2)39(37,45)35(44)34(50-38)32-25-26-33-36(40)41-29-42-43(32)33/h18-20,22-23,25-26,29,31,34-35,37,44-45H,3-17,21,24,27-28H2,1-2H3,(H,46,47)(H2,40,41,42)/t31-,34-,35-,37?,38+,39+/m0/s1
• InChIKey: JYHQBZTZEKHLKO-DRTTXFCVSA-N
• XLogP: 7.99
• TPSA: 170.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.91
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate?

The IUPAC name of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate (CID 167477720) is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate.

What is the SMILES notation for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate?

The canonical SMILES for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1ccccc1.

What is the InChIKey of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate?

The InChIKey is JYHQBZTZEKHLKO-DRTTXFCVSA-N. The full InChI is InChI=1S/C39H61N4O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-31(48-27-30-22-19-18-20-23-30)28-49-52(46,47)51-37-38(2)39(37,45)35(44)34(50-38)32-25-26-33-36(40)41-29-42-43(32)33/h18-20,22-23,25-26,29,31,34-35,37,44-45H,3-17,21,24,27-28H2,1-2H3,(H,46,47)(H2,40,41,42)/t31-,34-,35-,37?,38+,39+/m0/s1.

What are the key properties of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate?

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate has a molecular weight of 744.91 g/mol, XLogP of 7.99, 26 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate is sourced from PubChem (CID 167477720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).