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

C20H28FN5O15P2S — CID 176612804

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

[[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612804) has the molecular formula C20H28FN5O15P2S and a molecular weight of 691.48 g/mol. Its IUPAC name is [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612804
• Molecular Formula: C20H28FN5O15P2S
• Molecular Weight: 691.48 g/mol
• Exact Mass: 691.08
• IUPAC Name: [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C#C[C@]1(OC)[C@H](c2cnn3c(N)ncnc23)O[C@](F)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O
• InChI: InChI=1S/C20H28FN5O15P2S/c1-3-19(36-2)14(8-4-25-26-15(8)23-7-24-18(26)22)39-20(21,17(19)32)6-37-43(35,44)41-42(33,34)40-16-12(31)10(29)11(30)13(38-16)9(28)5-27/h1,4,7,9-14,16-17,27-32H,5-6H2,2H3,(H,33,34)(H,35,44)(H2,22,23,24)/t9-,10?,11?,12?,13?,14-,16?,17-,19-,20+,43?/m0/s1
• InChIKey: DVCQSFLFJVCQQM-MNDUVJHYSA-N
• XLogP: -3.65
• TPSA: 303.39 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.48
LogP ≤ 5	-3.65
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

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

The IUPAC name of [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612804) is [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate.

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

The canonical SMILES for [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C#C[C@]1(OC)[C@H](c2cnn3c(N)ncnc23)O[C@](F)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](O)CO)C(O)C(O)C2O)[C@H]1O.

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

The InChIKey is DVCQSFLFJVCQQM-MNDUVJHYSA-N. The full InChI is InChI=1S/C20H28FN5O15P2S/c1-3-19(36-2)14(8-4-25-26-15(8)23-7-24-18(26)22)39-20(21,17(19)32)6-37-43(35,44)41-42(33,34)40-16-12(31)10(29)11(30)13(38-16)9(28)5-27/h1,4,7,9-14,16-17,27-32H,5-6H2,2H3,(H,33,34)(H,35,44)(H2,22,23,24)/t9-,10?,11?,12?,13?,14-,16?,17-,19-,20+,43?/m0/s1.

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

[[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 691.48 g/mol, XLogP of -3.65, 11 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-2-fluoro-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).