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

C20H30FN5O14P2S — CID 176612938

About [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-3-hydroxy-4-methoxyoxolan-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-ethenyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612938) has the molecular formula C20H30FN5O14P2S and a molecular weight of 677.49 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-3-hydroxy-4-methoxyoxolan-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-ethenyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176612938
• Molecular Formula: C20H30FN5O14P2S
• Molecular Weight: 677.49 g/mol
• Exact Mass: 677.10
• IUPAC Name: [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-3-hydroxy-4-methoxyoxolan-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](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/C20H30FN5O14P2S/c1-3-20(35-2)15(31)10(37-16(20)8-4-25-26-17(8)23-7-24-19(26)22)6-36-42(34,43)40-41(32,33)39-18-13(30)11(28)12(29)14(38-18)9(21)5-27/h3-4,7,9-16,18,27-31H,1,5-6H2,2H3,(H,32,33)(H,34,43)(H2,22,23,24)/t9-,10+,11?,12?,13?,14?,15+,16-,18?,20+,42?/m0/s1
• InChIKey: XNQDCVXRDOEFQQ-CGOSHSFXSA-N
• XLogP: -2.42
• TPSA: 283.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.49
LogP ≤ 5	-2.42
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-ethenyl-3-hydroxy-4-methoxyoxolan-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-ethenyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612938) is [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-3-hydroxy-4-methoxyoxolan-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-ethenyl-3-hydroxy-4-methoxyoxolan-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-ethenyl-3-hydroxy-4-methoxyoxolan-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](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-ethenyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is XNQDCVXRDOEFQQ-CGOSHSFXSA-N. The full InChI is InChI=1S/C20H30FN5O14P2S/c1-3-20(35-2)15(31)10(37-16(20)8-4-25-26-17(8)23-7-24-19(26)22)6-36-42(34,43)40-41(32,33)39-18-13(30)11(28)12(29)14(38-18)9(21)5-27/h3-4,7,9-16,18,27-31H,1,5-6H2,2H3,(H,32,33)(H,34,43)(H2,22,23,24)/t9-,10+,11?,12?,13?,14?,15+,16-,18?,20+,42?/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-ethenyl-3-hydroxy-4-methoxyoxolan-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-ethenyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 677.49 g/mol, XLogP of -2.42, 12 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-ethenyl-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).