[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C13H17FN5O12P3 — CID 58039185

IUPAC[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@]1(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C13H17FN5O12P3/c1-12(14)10(20)8(4-28-33(24,25)31-34(26,27)30-32(21,22)23)29-13(12,5-15)9-3-2-7-11(16)17-6-18-19(7)9/h2-3,6,8,10,20H,4H2,1H3,(H,24,25)(H,26,27)(H2,16,17,18)(H2,21,22,23)/t8-,10-,12-,13+/m1/s1
InChIKeyWZMSOZDWQGLRBL-DXLKZPDWSA-N
MW547.22 g/mol
LogP-0.14
Rot. Bonds8

About [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 58039185) has the molecular formula C13H17FN5O12P3 and a molecular weight of 547.22 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID58039185
Molecular FormulaC13H17FN5O12P3
Molecular Weight547.22 g/mol
Exact Mass547.01
IUPAC Name[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@]1(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C13H17FN5O12P3/c1-12(14)10(20)8(4-28-33(24,25)31-34(26,27)30-32(21,22)23)29-13(12,5-15)9-3-2-7-11(16)17-6-18-19(7)9/h2-3,6,8,10,20H,4H2,1H3,(H,24,25)(H,26,27)(H2,16,17,18)(H2,21,22,23)/t8-,10-,12-,13+/m1/s1
InChIKeyWZMSOZDWQGLRBL-DXLKZPDWSA-N
XLogP-0.14
TPSA269.28 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500547.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 58039185) is [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C[C@@]1(F)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@]1(C#N)c1ccc2c(N)ncnn12.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is WZMSOZDWQGLRBL-DXLKZPDWSA-N. The full InChI is InChI=1S/C13H17FN5O12P3/c1-12(14)10(20)8(4-28-33(24,25)31-34(26,27)30-32(21,22)23)29-13(12,5-15)9-3-2-7-11(16)17-6-18-19(7)9/h2-3,6,8,10,20H,4H2,1H3,(H,24,25)(H,26,27)(H2,16,17,18)(H2,21,22,23)/t8-,10-,12-,13+/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 547.22 g/mol, XLogP of -0.14, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 58039185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).