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

C19H27F2N5O13P2S — CID 176612876

IUPAC[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILESC=C[C@@]1(F)[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
InChIInChI=1S/C19H27F2N5O13P2S/c1-2-19(21)14(31)9(36-15(19)7-3-25-26-16(7)23-6-24-18(26)22)5-35-41(34,42)39-40(32,33)38-17-12(30)10(28)11(29)13(37-17)8(20)4-27/h2-3,6,8-15,17,27-31H,1,4-5H2,(H,32,33)(H,34,42)(H2,22,23,24)/t8-,9+,10?,11?,12?,13?,14+,15-,17?,19+,41?/m0/s1
InChIKeyKIRALZZZUZLOMI-LOQGGJFLSA-N
MW665.46 g/mol
LogP-2.09
Rot. Bonds11

About [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-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-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612876) has the molecular formula C19H27F2N5O13P2S and a molecular weight of 665.46 g/mol. Its IUPAC name is [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-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-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
PubChem CID176612876
Molecular FormulaC19H27F2N5O13P2S
Molecular Weight665.46 g/mol
Exact Mass665.08
IUPAC Name[[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILESC=C[C@@]1(F)[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
InChIInChI=1S/C19H27F2N5O13P2S/c1-2-19(21)14(31)9(36-15(19)7-3-25-26-16(7)23-6-24-18(26)22)5-35-41(34,42)39-40(32,33)38-17-12(30)10(28)11(29)13(37-17)8(20)4-27/h2-3,6,8-15,17,27-31H,1,4-5H2,(H,32,33)(H,34,42)(H2,22,23,24)/t8-,9+,10?,11?,12?,13?,14+,15-,17?,19+,41?/m0/s1
InChIKeyKIRALZZZUZLOMI-LOQGGJFLSA-N
XLogP-2.09
TPSA273.93 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500665.46
LogP ≤ 5-2.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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

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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-4-fluoro-3-hydroxyoxolan-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-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612876) is [[(2R,3R,4R,5S)-5-(4-aminopyrazolo[1,5-a][1,3,5]triazin-8-yl)-4-ethenyl-4-fluoro-3-hydroxyoxolan-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-4-fluoro-3-hydroxyoxolan-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-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is C=C[C@@]1(F)[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-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
The InChIKey is KIRALZZZUZLOMI-LOQGGJFLSA-N. The full InChI is InChI=1S/C19H27F2N5O13P2S/c1-2-19(21)14(31)9(36-15(19)7-3-25-26-16(7)23-6-24-18(26)22)5-35-41(34,42)39-40(32,33)38-17-12(30)10(28)11(29)13(37-17)8(20)4-27/h2-3,6,8-15,17,27-31H,1,4-5H2,(H,32,33)(H,34,42)(H2,22,23,24)/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-ethenyl-4-fluoro-3-hydroxyoxolan-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-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 665.46 g/mol, XLogP of -2.09, 11 rotatable bonds, 8 hydrogen bond donors, and 17 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-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1-fluoro-2-hydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).