[[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H14F2N7O12P3 — CID 134177490

IUPAC[[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=NC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2cc(F)c3c(N)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H14F2N7O12P3/c12-4-1-5(20-7(4)10(14)16-3-17-20)8-6(13)9(21)11(30-8,18-19-15)2-29-34(25,26)32-35(27,28)31-33(22,23)24/h1,3,6,8-9,21H,2H2,(H,25,26)(H,27,28)(H2,14,16,17)(H2,22,23,24)/t6-,8-,9-,11?/m0/s1
InChIKeyBGUMNZGSJWBUKR-FTYVMKCISA-N
MW567.19 g/mol
LogP0.57
Rot. Bonds9

About [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 134177490) has the molecular formula C11H14F2N7O12P3 and a molecular weight of 567.19 g/mol. Its IUPAC name is [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID134177490
Molecular FormulaC11H14F2N7O12P3
Molecular Weight567.19 g/mol
Exact Mass566.99
IUPAC Name[[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILES[N-]=[N+]=NC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2cc(F)c3c(N)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C11H14F2N7O12P3/c12-4-1-5(20-7(4)10(14)16-3-17-20)8-6(13)9(21)11(30-8,18-19-15)2-29-34(25,26)32-35(27,28)31-33(22,23)24/h1,3,6,8-9,21H,2H2,(H,25,26)(H,27,28)(H2,14,16,17)(H2,22,23,24)/t6-,8-,9-,11?/m0/s1
InChIKeyBGUMNZGSJWBUKR-FTYVMKCISA-N
XLogP0.57
TPSA294.25 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500567.19
LogP ≤ 50.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

(2R,3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 118060977
[(2S,5R)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azidooxolan-2-yl]methanol
CID 70927163
[[(3S,5R)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138598924
[[(3R,4S,5R)-5-(4-amino-2-sulfanylidenepyrimidin-1-yl)-2-azido-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174003605
[[(3R,4S,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174003592
[[(2R,4S,5R)-2-azido-5-(5-fluoro-4-oxo-2-sulfanylidenepyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122453572
(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 166808270
[(2S,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(iodomethyl)oxolan-3-yl] acetate
CID 138584207
[(2S,3S,4R,5R)-5-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-azido-3,4-dimethyloxolan-2-yl]methanol
CID 59185504
[[(1R,3R,4R,7S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-cyano-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125344
[[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134168005
[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118408638

Frequently Asked Questions

What is the IUPAC name of [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 134177490) is [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is [N-]=[N+]=NC1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2cc(F)c3c(N)ncnn23)[C@H](F)[C@@H]1O.
What is the InChIKey of [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is BGUMNZGSJWBUKR-FTYVMKCISA-N. The full InChI is InChI=1S/C11H14F2N7O12P3/c12-4-1-5(20-7(4)10(14)16-3-17-20)8-6(13)9(21)11(30-8,18-19-15)2-29-34(25,26)32-35(27,28)31-33(22,23)24/h1,3,6,8-9,21H,2H2,(H,25,26)(H,27,28)(H2,14,16,17)(H2,22,23,24)/t6-,8-,9-,11?/m0/s1.
What are the key properties of [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 567.19 g/mol, XLogP of 0.57, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 134177490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).