[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate

C39H60N5O8P — CID 163260108

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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](Cc1ccccc1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H60N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-49-27-32(26-31-21-18-17-19-22-31)52-53(47,48)50-28-34-36(45)37(46)39(29-40,51-34)35-24-23-33-38(41)42-30-43-44(33)35/h17-19,21-24,30,32,34,36-37,45-46H,2-16,20,25-28H2,1H3,(H,47,48)(H2,41,42,43)/t32-,34+,36+,37+,39-/m0/s1
InChIKeySSOZDFJVNBPZRE-UBBUGCCXSA-N
MW757.91 g/mol
LogP7.17
Rot. Bonds27

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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate (PubChem CID 163260108) has the molecular formula C39H60N5O8P and a molecular weight of 757.91 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate
PubChem CID163260108
Molecular FormulaC39H60N5O8P
Molecular Weight757.91 g/mol
Exact Mass757.42
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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCCCOC[C@H](Cc1ccccc1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C39H60N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-49-27-32(26-31-21-18-17-19-22-31)52-53(47,48)50-28-34-36(45)37(46)39(29-40,51-34)35-24-23-33-38(41)42-30-43-44(33)35/h17-19,21-24,30,32,34,36-37,45-46H,2-16,20,25-28H2,1H3,(H,47,48)(H2,41,42,43)/t32-,34+,36+,37+,39-/m0/s1
InChIKeySSOZDFJVNBPZRE-UBBUGCCXSA-N
XLogP7.17
TPSA194.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.91
LogP ≤ 57.17
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'}

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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate (CID 163260108) 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate is CCCCCCCCCCCCCCCCCCOC[C@H](Cc1ccccc1)OP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O.
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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate?
The InChIKey is SSOZDFJVNBPZRE-UBBUGCCXSA-N. The full InChI is InChI=1S/C39H60N5O8P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-49-27-32(26-31-21-18-17-19-22-31)52-53(47,48)50-28-34-36(45)37(46)39(29-40,51-34)35-24-23-33-38(41)42-30-43-44(33)35/h17-19,21-24,30,32,34,36-37,45-46H,2-16,20,25-28H2,1H3,(H,47,48)(H2,41,42,43)/t32-,34+,36+,37+,39-/m0/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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate has a molecular weight of 757.91 g/mol, XLogP of 7.17, 27 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 [(2S)-1-octadecoxy-3-phenylpropan-2-yl] hydrogen phosphate is sourced from PubChem (CID 163260108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).