[(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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate

C38H58N5O9P — CID 164764603

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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H58N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-49-31(25-48-24-30-19-16-15-17-20-30)26-50-53(46,47)51-27-33-35(44)36(45)38(28-39,52-33)34-22-21-32-37(40)41-29-42-43(32)34/h15-17,19-22,29,31,33,35-36,44-45H,2-14,18,23-27H2,1H3,(H,46,47)(H2,40,41,42)/t31-,33-,35-,36-,38+/m1/s1
InChIKeySKVKVIMJSXMAKV-OFLAYAGSSA-N
MW759.88 g/mol
LogP6.37
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 [(2R)-2-hexadecoxy-3-phenylmethoxypropyl] 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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate (PubChem CID 164764603) has the molecular formula C38H58N5O9P and a molecular weight of 759.88 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-hexadecoxy-3-phenylmethoxypropyl] 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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate
PubChem CID164764603
Molecular FormulaC38H58N5O9P
Molecular Weight759.88 g/mol
Exact Mass759.40
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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCO[C@H](COCc1ccccc1)COP(=O)(O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O
InChIInChI=1S/C38H58N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-49-31(25-48-24-30-19-16-15-17-20-30)26-50-53(46,47)51-27-33-35(44)36(45)38(28-39,52-33)34-22-21-32-37(40)41-29-42-43(32)34/h15-17,19-22,29,31,33,35-36,44-45H,2-14,18,23-27H2,1H3,(H,46,47)(H2,40,41,42)/t31-,33-,35-,36-,38+/m1/s1
InChIKeySKVKVIMJSXMAKV-OFLAYAGSSA-N
XLogP6.37
TPSA203.91 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500759.88
LogP ≤ 56.37
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)-2-hexadecoxy-3-phenylmethoxypropyl] 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-hexadecoxy-3-phenylmethoxypropyl] 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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate (CID 164764603) 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-hexadecoxy-3-phenylmethoxypropyl] 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-hexadecoxy-3-phenylmethoxypropyl] 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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate is CCCCCCCCCCCCCCCCO[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)-2-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate?
The InChIKey is SKVKVIMJSXMAKV-OFLAYAGSSA-N. The full InChI is InChI=1S/C38H58N5O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23-49-31(25-48-24-30-19-16-15-17-20-30)26-50-53(46,47)51-27-33-35(44)36(45)38(28-39,52-33)34-22-21-32-37(40)41-29-42-43(32)34/h15-17,19-22,29,31,33,35-36,44-45H,2-14,18,23-27H2,1H3,(H,46,47)(H2,40,41,42)/t31-,33-,35-,36-,38+/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-hexadecoxy-3-phenylmethoxypropyl] 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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate has a molecular weight of 759.88 g/mol, XLogP of 6.37, 27 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-hexadecoxy-3-phenylmethoxypropyl] hydrogen phosphate is sourced from PubChem (CID 164764603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).