[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C19H26FN5O14P2S — CID 176612921

About [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612921) has the molecular formula C19H26FN5O14P2S and a molecular weight of 661.45 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612921
• Molecular Formula: C19H26FN5O14P2S
• Molecular Weight: 661.45 g/mol
• Exact Mass: 661.07
• IUPAC Name: [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1c1cnn2c(N)ncnc12
• InChI: InChI=1S/C19H26FN5O14P2S/c1-2-19(31)14(30)9(36-15(19)7-3-24-25-16(7)22-6-23-18(25)21)5-35-41(34,42)39-40(32,33)38-17-12(29)10(27)11(28)13(37-17)8(20)4-26/h1,3,6,8-15,17,26-31H,4-5H2,(H,32,33)(H,34,42)(H2,21,22,23)/t8-,9+,10?,11?,12?,13?,14+,15-,17?,19+,41?/m0/s1
• InChIKey: ZITOYTOIDMUPEB-LOQGGJFLSA-N
• XLogP: -3.62
• TPSA: 294.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.45
LogP ≤ 5	-3.62
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The IUPAC name of [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612921) is [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The canonical SMILES for [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)O[C@H]1c1cnn2c(N)ncnc12.

What is the InChIKey of [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is ZITOYTOIDMUPEB-LOQGGJFLSA-N. The full InChI is InChI=1S/C19H26FN5O14P2S/c1-2-19(31)14(30)9(36-15(19)7-3-24-25-16(7)22-6-23-18(25)21)5-35-41(34,42)39-40(32,33)38-17-12(29)10(27)11(28)13(37-17)8(20)4-26/h1,3,6,8-15,17,26-31H,4-5H2,(H,32,33)(H,34,42)(H2,21,22,23)/t8-,9+,10?,11?,12?,13?,14+,15-,17?,19+,41?/m0/s1.

What are the key properties of [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 661.45 g/mol, XLogP of -3.62, 10 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).