3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid

C41H61FN5O11P — CID 163259927

IUPAC3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C41H61FN5O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-54-25-33(55-24-30-21-31(40(50)51)23-32(42)22-30)26-56-59(52,53)57-27-35-37(48)38(49)41(28-43,58-35)36-19-18-34-39(44)45-29-46-47(34)36/h18-19,21-23,29,33,35,37-38,48-49H,2-17,20,24-27H2,1H3,(H,50,51)(H,52,53)(H2,44,45,46)/t33-,35-,37-,38-,41+/m1/s1
InChIKeyHQNVUAAGOCOWRC-HZECEPKXSA-N
MW849.93 g/mol
LogP6.99
Rot. Bonds30

About 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid

3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid (PubChem CID 163259927) has the molecular formula C41H61FN5O11P and a molecular weight of 849.93 g/mol. Its IUPAC name is 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid
PubChem CID163259927
Molecular FormulaC41H61FN5O11P
Molecular Weight849.93 g/mol
Exact Mass849.41
IUPAC Name3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(=O)O)c1
InChIInChI=1S/C41H61FN5O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-54-25-33(55-24-30-21-31(40(50)51)23-32(42)22-30)26-56-59(52,53)57-27-35-37(48)38(49)41(28-43,58-35)36-19-18-34-39(44)45-29-46-47(34)36/h18-19,21-23,29,33,35,37-38,48-49H,2-17,20,24-27H2,1H3,(H,50,51)(H,52,53)(H2,44,45,46)/t33-,35-,37-,38-,41+/m1/s1
InChIKeyHQNVUAAGOCOWRC-HZECEPKXSA-N
XLogP6.99
TPSA241.21 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.93
LogP ≤ 56.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid?
The IUPAC name of 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid (CID 163259927) is 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid?
The canonical SMILES for 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1cc(F)cc(C(=O)O)c1.
What is the InChIKey of 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid?
The InChIKey is HQNVUAAGOCOWRC-HZECEPKXSA-N. The full InChI is InChI=1S/C41H61FN5O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-54-25-33(55-24-30-21-31(40(50)51)23-32(42)22-30)26-56-59(52,53)57-27-35-37(48)38(49)41(28-43,58-35)36-19-18-34-39(44)45-29-46-47(34)36/h18-19,21-23,29,33,35,37-38,48-49H,2-17,20,24-27H2,1H3,(H,50,51)(H,52,53)(H2,44,45,46)/t33-,35-,37-,38-,41+/m1/s1.
What are the key properties of 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid?
3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid has a molecular weight of 849.93 g/mol, XLogP of 6.99, 30 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-octadecoxypropan-2-yl]oxymethyl]-5-fluorobenzoic acid is sourced from PubChem (CID 163259927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).