[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

C40H59ClF2N5O9P — CID 164764625

IUPAC[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(Cl)c1F
InChIInChI=1S/C40H59ClF2N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-24-30(54-23-29-18-19-31(42)35(41)36(29)43)25-55-58(51,52)56-26-33-37(49)38(50)40(27-44,57-33)34-21-20-32-39(45)46-28-47-48(32)34/h18-21,28,30,33,37-38,49-50H,2-17,22-26H2,1H3,(H,51,52)(H2,45,46,47)/t30-,33-,37-,38-,40+/m1/s1
InChIKeyPNYGPKCGEAQYFW-NEPAPPMGSA-N
MW858.36 g/mol
LogP8.08
Rot. Bonds29

About [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (PubChem CID 164764625) has the molecular formula C40H59ClF2N5O9P and a molecular weight of 858.36 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
PubChem CID164764625
Molecular FormulaC40H59ClF2N5O9P
Molecular Weight858.36 g/mol
Exact Mass857.37
IUPAC Name[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(Cl)c1F
InChIInChI=1S/C40H59ClF2N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-24-30(54-23-29-18-19-31(42)35(41)36(29)43)25-55-58(51,52)56-26-33-37(49)38(50)40(27-44,57-33)34-21-20-32-39(45)46-28-47-48(32)34/h18-21,28,30,33,37-38,49-50H,2-17,22-26H2,1H3,(H,51,52)(H2,45,46,47)/t30-,33-,37-,38-,40+/m1/s1
InChIKeyPNYGPKCGEAQYFW-NEPAPPMGSA-N
XLogP8.08
TPSA203.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.36
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate (CID 164764625) is [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccc(F)c(Cl)c1F.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
The InChIKey is PNYGPKCGEAQYFW-NEPAPPMGSA-N. The full InChI is InChI=1S/C40H59ClF2N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-53-24-30(54-23-29-18-19-31(42)35(41)36(29)43)25-55-58(51,52)56-26-33-37(49)38(50)40(27-44,57-33)34-21-20-32-39(45)46-28-47-48(32)34/h18-21,28,30,33,37-38,49-50H,2-17,22-26H2,1H3,(H,51,52)(H2,45,46,47)/t30-,33-,37-,38-,40+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate?
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate has a molecular weight of 858.36 g/mol, XLogP of 8.08, 29 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2R)-2-[(3-chloro-2,4-difluorophenyl)methoxy]-3-octadecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 164764625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).