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

C38H52FN6O8P — CID 174043503

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

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate (PubChem CID 174043503) has the molecular formula C38H52FN6O8P and a molecular weight of 770.84 g/mol. Its IUPAC name is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate
• PubChem CID: 174043503
• Molecular Formula: C38H52FN6O8P
• Molecular Weight: 770.84 g/mol
• Exact Mass: 770.36
• IUPAC Name: [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC1[C@@]2(C#N)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C38H52FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30(50-23-28-19-27(22-40)20-29(39)21-28)24-51-54(48,49)53-36-37(25-41)38(36,47)34(46)33(52-37)31-17-18-32-35(42)43-26-44-45(31)32/h17-21,26,30,33-34,36,46-47H,2-16,23-24H2,1H3,(H,48,49)(H2,42,43,44)/t30-,33-,34-,36?,37+,38+/m0/s1
• InChIKey: BTRFVDHLUGDCMT-AFUVPIQMSA-N
• XLogP: 6.72
• TPSA: 218.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.84
LogP ≤ 5	6.72
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 [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate?

The IUPAC name of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate (CID 174043503) is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate.

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

The canonical SMILES for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate is CCCCCCCCCCCCCCCC[C@@H](COP(=O)(O)OC1[C@@]2(C#N)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O)OCc1cc(F)cc(C#N)c1.

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

The InChIKey is BTRFVDHLUGDCMT-AFUVPIQMSA-N. The full InChI is InChI=1S/C38H52FN6O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30(50-23-28-19-27(22-40)20-29(39)21-28)24-51-54(48,49)53-36-37(25-41)38(36,47)34(46)33(52-37)31-17-18-32-35(42)43-26-44-45(31)32/h17-21,26,30,33-34,36,46-47H,2-16,23-24H2,1H3,(H,48,49)(H2,42,43,44)/t30-,33-,34-,36?,37+,38+/m0/s1.

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

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate has a molecular weight of 770.84 g/mol, XLogP of 6.72, 24 rotatable bonds, 4 hydrogen bond donors, and 13 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)-1-cyano-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-[(3-cyano-5-fluorophenyl)methoxy]octadecyl] hydrogen phosphate is sourced from PubChem (CID 174043503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).