[2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate

C21H27F2N5O14P2S — CID 176612870

IUPAC[2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate
SMILESC#C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2OC(C)=O)O[C@H]1c1cnn2c(N)ncnc12
InChIInChI=1S/C21H27F2N5O14P2S/c1-3-21(23)16(33)11(39-17(21)9-4-27-28-18(9)25-7-26-20(28)24)6-37-44(36,45)42-43(34,35)41-19-15(38-8(2)30)13(32)12(31)14(40-19)10(22)5-29/h1,4,7,10-17,19,29,31-33H,5-6H2,2H3,(H,34,35)(H,36,45)(H2,24,25,26)/t10-,11+,12?,13?,14?,15?,16+,17-,19?,21+,44?/m0/s1
InChIKeyRUZBKHIVVJKQEC-ZVCOTVGFSA-N
MW705.48 g/mol
LogP-2.08
Rot. Bonds11

About [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate

[2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 176612870) has the molecular formula C21H27F2N5O14P2S and a molecular weight of 705.48 g/mol. Its IUPAC name is [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID176612870
Molecular FormulaC21H27F2N5O14P2S
Molecular Weight705.48 g/mol
Exact Mass705.07
IUPAC Name[2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate
SMILESC#C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2OC(C)=O)O[C@H]1c1cnn2c(N)ncnc12
InChIInChI=1S/C21H27F2N5O14P2S/c1-3-21(23)16(33)11(39-17(21)9-4-27-28-18(9)25-7-26-20(28)24)6-37-44(36,45)42-43(34,35)41-19-15(38-8(2)30)13(32)12(31)14(40-19)10(22)5-29/h1,4,7,10-17,19,29,31-33H,5-6H2,2H3,(H,34,35)(H,36,45)(H2,24,25,26)/t10-,11+,12?,13?,14?,15?,16+,17-,19?,21+,44?/m0/s1
InChIKeyRUZBKHIVVJKQEC-ZVCOTVGFSA-N
XLogP-2.08
TPSA280.00 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500705.48
LogP ≤ 5-2.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate (CID 176612870) is [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate is C#C[C@@]1(F)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2OC(C)=O)O[C@H]1c1cnn2c(N)ncnc12.
What is the InChIKey of [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is RUZBKHIVVJKQEC-ZVCOTVGFSA-N. The full InChI is InChI=1S/C21H27F2N5O14P2S/c1-3-21(23)16(33)11(39-17(21)9-4-27-28-18(9)25-7-26-20(28)24)6-37-44(36,45)42-43(34,35)41-19-15(38-8(2)30)13(32)12(31)14(40-19)10(22)5-29/h1,4,7,10-17,19,29,31-33H,5-6H2,2H3,(H,34,35)(H,36,45)(H2,24,25,26)/t10-,11+,12?,13?,14?,15?,16+,17-,19?,21+,44?/m0/s1.
What are the key properties of [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate?
[2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 705.48 g/mol, XLogP of -2.08, 11 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-1-fluoro-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 176612870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).