[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C39H55N6O8P — CID 165412606

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C39H55N6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-50-38(48)30(2)44-54(49,53-31-22-19-18-20-23-31)51-27-33-35(46)36(47)39(28-40,52-33)34-25-24-32-37(41)42-29-43-45(32)34/h7-8,10-11,18-20,22-25,29-30,33,35-36,46-47H,3-6,9,12-17,21,26-27H2,1-2H3,(H,44,49)(H2,41,42,43)/b8-7-,11-10-/t30-,33+,35+,36+,39-,54?/m0/s1
InChIKeyFYGWLZMLCKWVQM-LMYPSOOHSA-N
MW766.88 g/mol
LogP6.69
Rot. Bonds24

About [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 165412606) has the molecular formula C39H55N6O8P and a molecular weight of 766.88 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID165412606
Molecular FormulaC39H55N6O8P
Molecular Weight766.88 g/mol
Exact Mass766.38
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C39H55N6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-50-38(48)30(2)44-54(49,53-31-22-19-18-20-23-31)51-27-33-35(46)36(47)39(28-40,52-33)34-25-24-32-37(41)42-29-43-45(32)34/h7-8,10-11,18-20,22-25,29-30,33,35-36,46-47H,3-6,9,12-17,21,26-27H2,1-2H3,(H,44,49)(H2,41,42,43)/b8-7-,11-10-/t30-,33+,35+,36+,39-,54?/m0/s1
InChIKeyFYGWLZMLCKWVQM-LMYPSOOHSA-N
XLogP6.69
TPSA203.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.88
LogP ≤ 56.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 165412606) is [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is FYGWLZMLCKWVQM-LMYPSOOHSA-N. The full InChI is InChI=1S/C39H55N6O8P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-50-38(48)30(2)44-54(49,53-31-22-19-18-20-23-31)51-27-33-35(46)36(47)39(28-40,52-33)34-25-24-32-37(41)42-29-43-45(32)34/h7-8,10-11,18-20,22-25,29-30,33,35-36,46-47H,3-6,9,12-17,21,26-27H2,1-2H3,(H,44,49)(H2,41,42,43)/b8-7-,11-10-/t30-,33+,35+,36+,39-,54?/m0/s1.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 766.88 g/mol, XLogP of 6.69, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 165412606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).