[(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)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate

C36H54N5O9P — CID 164764597

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)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H54N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-47-29(23-46-22-28-17-14-13-15-18-28)24-48-51(44,45)49-25-31-33(42)34(43)36(26-37,50-31)32-20-19-30-35(38)39-27-40-41(30)32/h13-15,17-20,27,29,31,33-34,42-43H,2-12,16,21-25H2,1H3,(H,44,45)(H2,38,39,40)/t29-,31-,33-,34-,36+/m1/s1
InChIKeyTYWSCFUYIJVDRK-QBRCAWLFSA-N
MW731.83 g/mol
LogP5.59
Rot. Bonds25

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)-3-phenylmethoxy-2-tetradecoxypropyl] 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)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate (PubChem CID 164764597) has the molecular formula C36H54N5O9P and a molecular weight of 731.83 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)-3-phenylmethoxy-2-tetradecoxypropyl] 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)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate
PubChem CID164764597
Molecular FormulaC36H54N5O9P
Molecular Weight731.83 g/mol
Exact Mass731.37
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)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H54N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-47-29(23-46-22-28-17-14-13-15-18-28)24-48-51(44,45)49-25-31-33(42)34(43)36(26-37,50-31)32-20-19-30-35(38)39-27-40-41(30)32/h13-15,17-20,27,29,31,33-34,42-43H,2-12,16,21-25H2,1H3,(H,44,45)(H2,38,39,40)/t29-,31-,33-,34-,36+/m1/s1
InChIKeyTYWSCFUYIJVDRK-QBRCAWLFSA-N
XLogP5.59
TPSA203.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.83
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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 [(2R)-3-phenylmethoxy-2-tetradecoxypropyl] 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)-3-phenylmethoxy-2-tetradecoxypropyl] 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)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate (CID 164764597) 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)-3-phenylmethoxy-2-tetradecoxypropyl] 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)-3-phenylmethoxy-2-tetradecoxypropyl] 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)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=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 [(2R)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate?
The InChIKey is TYWSCFUYIJVDRK-QBRCAWLFSA-N. The full InChI is InChI=1S/C36H54N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-16-21-47-29(23-46-22-28-17-14-13-15-18-28)24-48-51(44,45)49-25-31-33(42)34(43)36(26-37,50-31)32-20-19-30-35(38)39-27-40-41(30)32/h13-15,17-20,27,29,31,33-34,42-43H,2-12,16,21-25H2,1H3,(H,44,45)(H2,38,39,40)/t29-,31-,33-,34-,36+/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)-3-phenylmethoxy-2-tetradecoxypropyl] 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)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate has a molecular weight of 731.83 g/mol, XLogP of 5.59, 25 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)-3-phenylmethoxy-2-tetradecoxypropyl] hydrogen phosphate is sourced from PubChem (CID 164764597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).