[(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-phenylmethoxyhenicosyl] hydrogen phosphate

C40H62N5O8P — CID 163259899

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-phenylmethoxyhenicosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C40H62N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(50-27-32-22-19-18-20-23-32)28-51-54(48,49)52-29-35-37(46)38(47)40(30-41,53-35)36-26-25-34-39(42)43-31-44-45(34)36/h18-20,22-23,25-26,31,33,35,37-38,46-47H,2-17,21,24,27-29H2,1H3,(H,48,49)(H2,42,43,44)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyJPDQDOUGPMLROY-RTZKIGCUSA-N
MW771.94 g/mol
LogP7.91
Rot. Bonds28

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-phenylmethoxyhenicosyl] 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-phenylmethoxyhenicosyl] hydrogen phosphate (PubChem CID 163259899) has the molecular formula C40H62N5O8P and a molecular weight of 771.94 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-phenylmethoxyhenicosyl] 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-phenylmethoxyhenicosyl] hydrogen phosphate
PubChem CID163259899
Molecular FormulaC40H62N5O8P
Molecular Weight771.94 g/mol
Exact Mass771.43
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-phenylmethoxyhenicosyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccccc1
InChIInChI=1S/C40H62N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(50-27-32-22-19-18-20-23-32)28-51-54(48,49)52-29-35-37(46)38(47)40(30-41,53-35)36-26-25-34-39(42)43-31-44-45(34)36/h18-20,22-23,25-26,31,33,35,37-38,46-47H,2-17,21,24,27-29H2,1H3,(H,48,49)(H2,42,43,44)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyJPDQDOUGPMLROY-RTZKIGCUSA-N
XLogP7.91
TPSA194.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.94
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 [(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-phenylmethoxyhenicosyl] 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-phenylmethoxyhenicosyl] hydrogen phosphate (CID 163259899) 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-phenylmethoxyhenicosyl] 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-phenylmethoxyhenicosyl] 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-phenylmethoxyhenicosyl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)OCc1ccccc1.
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-phenylmethoxyhenicosyl] hydrogen phosphate?
The InChIKey is JPDQDOUGPMLROY-RTZKIGCUSA-N. The full InChI is InChI=1S/C40H62N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-33(50-27-32-22-19-18-20-23-32)28-51-54(48,49)52-29-35-37(46)38(47)40(30-41,53-35)36-26-25-34-39(42)43-31-44-45(34)36/h18-20,22-23,25-26,31,33,35,37-38,46-47H,2-17,21,24,27-29H2,1H3,(H,48,49)(H2,42,43,44)/t33-,35-,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-phenylmethoxyhenicosyl] 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-phenylmethoxyhenicosyl] hydrogen phosphate has a molecular weight of 771.94 g/mol, XLogP of 7.91, 28 rotatable bonds, 4 hydrogen bond donors, and 12 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-phenylmethoxyhenicosyl] hydrogen phosphate is sourced from PubChem (CID 163259899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).