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

C21H30FN5O14P2S — CID 176612813

About [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3-hydroxy-4-methoxy-2-methyloxolan-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-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612813) has the molecular formula C21H30FN5O14P2S and a molecular weight of 689.51 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-hydroxy-4-methoxy-2-methyloxolan-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-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612813
• Molecular Formula: C21H30FN5O14P2S
• Molecular Weight: 689.51 g/mol
• Exact Mass: 689.10
• IUPAC Name: [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• SMILES: C#C[C@]1(OC)[C@H](c2cnn3c(N)ncnc23)O[C@](C)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)[C@H]1O
• InChI: InChI=1S/C21H30FN5O14P2S/c1-4-21(36-3)15(9-5-26-27-16(9)24-8-25-19(27)23)39-20(2,18(21)32)7-37-43(35,44)41-42(33,34)40-17-13(31)11(29)12(30)14(38-17)10(22)6-28/h1,5,8,10-15,17-18,28-32H,6-7H2,2-3H3,(H,33,34)(H,35,44)(H2,23,24,25)/t10-,11?,12?,13?,14?,15-,17?,18+,20+,21-,43?/m0/s1
• InChIKey: HCRSLTWLEMENCY-WCTYOFGFSA-N
• XLogP: -2.58
• TPSA: 283.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	689.51
LogP ≤ 5	-2.58
H-Bond Donors ≤ 5	8
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-hydroxy-4-methoxy-2-methyloxolan-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-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612813) is [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethynyl-3-hydroxy-4-methoxy-2-methyloxolan-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-hydroxy-4-methoxy-2-methyloxolan-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-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C#C[C@]1(OC)[C@H](c2cnn3c(N)ncnc23)O[C@](C)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)[C@H]1O.

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

The InChIKey is HCRSLTWLEMENCY-WCTYOFGFSA-N. The full InChI is InChI=1S/C21H30FN5O14P2S/c1-4-21(36-3)15(9-5-26-27-16(9)24-8-25-19(27)23)39-20(2,18(21)32)7-37-43(35,44)41-42(33,34)40-17-13(31)11(29)12(30)14(38-17)10(22)6-28/h1,5,8,10-15,17-18,28-32H,6-7H2,2-3H3,(H,33,34)(H,35,44)(H2,23,24,25)/t10-,11?,12?,13?,14?,15-,17?,18+,20+,21-,43?/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-hydroxy-4-methoxy-2-methyloxolan-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-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 689.51 g/mol, XLogP of -2.58, 11 rotatable bonds, 8 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-hydroxy-4-methoxy-2-methyloxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).