[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate

C39H63N6O11PS — CID 167057290

About [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate (PubChem CID 167057290) has the molecular formula C39H63N6O11PS and a molecular weight of 855.00 g/mol. Its IUPAC name is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate.

Molecular Properties

• Compound Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate
• PubChem CID: 167057290
• Molecular Formula: C39H63N6O11PS
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.40
• IUPAC Name: [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate
• SMILES: CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)OCc1cncc(S(C)(=O)=O)c1
• InChI: InChI=1S/C39H63N6O11PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-52-26-32(53-25-31-22-33(24-42-23-31)58(2,50)51)27-55-57(48,49)56-28-36(54-29-40)38(47)37(46)34-19-20-35-39(41)43-30-44-45(34)35/h19-20,22-24,30,32,36-38,46-47H,3-18,21,25-28H2,1-2H3,(H,48,49)(H2,41,43,44)/t32-,36-,37+,38-/m1/s1
• InChIKey: HZPALHAFXXETJI-VQSITJFTSA-N
• XLogP: 6.37
• TPSA: 250.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate?

The IUPAC name of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate (CID 167057290) is [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate.

What is the SMILES notation for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate?

The canonical SMILES for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@@H](OC#N)[C@@H](O)[C@@H](O)c1ccc2c(N)ncnn12)OCc1cncc(S(C)(=O)=O)c1.

What is the InChIKey of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate?

The InChIKey is HZPALHAFXXETJI-VQSITJFTSA-N. The full InChI is InChI=1S/C39H63N6O11PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-52-26-32(53-25-31-22-33(24-42-23-31)58(2,50)51)27-55-57(48,49)56-28-36(54-29-40)38(47)37(46)34-19-20-35-39(41)43-30-44-45(34)35/h19-20,22-24,30,32,36-38,46-47H,3-18,21,25-28H2,1-2H3,(H,48,49)(H2,41,43,44)/t32-,36-,37+,38-/m1/s1.

What are the key properties of [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate?

[(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate has a molecular weight of 855.00 g/mol, XLogP of 6.37, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-1-[hydroxy-[(2R)-2-[(5-methylsulfonyl-3-pyridinyl)methoxy]-3-octadecoxypropoxy]phosphoryl]oxybutan-2-yl] cyanate is sourced from PubChem (CID 167057290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).