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

C19H27F2N5O14P2S — CID 176613119

About [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176613119) has the molecular formula C19H27F2N5O14P2S and a molecular weight of 681.46 g/mol. Its IUPAC name is [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-2-fluoro-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: [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
• PubChem CID: 176613119
• Molecular Formula: C19H27F2N5O14P2S
• Molecular Weight: 681.46 g/mol
• Exact Mass: 681.07
• IUPAC Name: [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-2-fluoro-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](c2cnn3c(N)ncnc23)O[C@](F)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)CO)C(O)C(O)C2O)[C@H]1O
• InChI: InChI=1S/C19H27F2N5O14P2S/c1-2-18(32)13(7-3-25-26-14(7)23-6-24-17(26)22)38-19(21,16(18)31)5-36-42(35,43)40-41(33,34)39-15-11(30)9(28)10(29)12(37-15)8(20)4-27/h2-3,6,8-13,15-16,27-32H,1,4-5H2,(H,33,34)(H,35,43)(H2,22,23,24)/t8-,9?,10?,11?,12?,13-,15?,16-,18-,19+,42?/m0/s1
• InChIKey: HODKNDIUQIXICH-NJZBMRSNSA-N
• XLogP: -2.77
• TPSA: 294.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	681.46
LogP ≤ 5	-2.77
H-Bond Donors ≤ 5	9
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 [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-2-fluoro-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 [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176613119) is [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-2-fluoro-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 [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-2-fluoro-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 [[(2S,3S,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-2-fluoro-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](c2cnn3c(N)ncnc23)O[C@](F)(COP(O)(=S)OP(=O)(O)OC2OC([C@@H](F)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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?

The InChIKey is HODKNDIUQIXICH-NJZBMRSNSA-N. The full InChI is InChI=1S/C19H27F2N5O14P2S/c1-2-18(32)13(7-3-25-26-14(7)23-6-24-17(26)22)38-19(21,16(18)31)5-36-42(35,43)40-41(33,34)39-15-11(30)9(28)10(29)12(37-15)8(20)4-27/h2-3,6,8-13,15-16,27-32H,1,4-5H2,(H,33,34)(H,35,43)(H2,22,23,24)/t8-,9?,10?,11?,12?,13-,15?,16-,18-,19+,42?/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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-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-ethenyl-2-fluoro-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 681.46 g/mol, XLogP of -2.77, 11 rotatable bonds, 9 hydrogen bond donors, and 18 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-ethenyl-2-fluoro-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 176613119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).