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

C13H16FN4O12P3 — CID 118068885

IUPAC[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H16FN4O12P3/c1-2-13(5-27-32(23,24)30-33(25,26)29-31(20,21)22)11(19)9(14)10(28-13)7-3-4-8-12(15)16-6-17-18(7)8/h1,3-4,6,9-11,19H,5H2,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t9-,10-,11-,13+/m0/s1
InChIKeyBETWKMRUTKBISL-MRBYEJRBSA-N
MW532.21 g/mol
LogP-0.20
Rot. Bonds8

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

[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118068885) has the molecular formula C13H16FN4O12P3 and a molecular weight of 532.21 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID118068885
Molecular FormulaC13H16FN4O12P3
Molecular Weight532.21 g/mol
Exact Mass532.00
IUPAC Name[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O
InChIInChI=1S/C13H16FN4O12P3/c1-2-13(5-27-32(23,24)30-33(25,26)29-31(20,21)22)11(19)9(14)10(28-13)7-3-4-8-12(15)16-6-17-18(7)8/h1,3-4,6,9-11,19H,5H2,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t9-,10-,11-,13+/m0/s1
InChIKeyBETWKMRUTKBISL-MRBYEJRBSA-N
XLogP-0.20
TPSA245.49 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500532.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118068885) is [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C#C[C@]1(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@@H](c2ccc3c(N)ncnn23)[C@H](F)[C@@H]1O.
What is the InChIKey of [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is BETWKMRUTKBISL-MRBYEJRBSA-N. The full InChI is InChI=1S/C13H16FN4O12P3/c1-2-13(5-27-32(23,24)30-33(25,26)29-31(20,21)22)11(19)9(14)10(28-13)7-3-4-8-12(15)16-6-17-18(7)8/h1,3-4,6,9-11,19H,5H2,(H,23,24)(H,25,26)(H2,15,16,17)(H2,20,21,22)/t9-,10-,11-,13+/m0/s1.
What are the key properties of [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 532.21 g/mol, XLogP of -0.20, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118068885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).