[[(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)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate

C19H28FN5O15P2S — CID 176612927

IUPAC[[(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)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILESC=C[C@]1(O)[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
InChIInChI=1S/C19H28FN5O15P2S/c1-2-18(32)13(7-3-24-25-14(7)22-6-23-17(25)21)38-19(20,16(18)31)5-36-42(35,43)40-41(33,34)39-15-11(30)9(28)10(29)12(37-15)8(27)4-26/h2-3,6,8-13,15-16,26-32H,1,4-5H2,(H,33,34)(H,35,43)(H2,21,22,23)/t8-,9?,10?,11?,12?,13-,15?,16-,18-,19+,42?/m0/s1
InChIKeyNCTXGOLRASUDRH-NJZBMRSNSA-N
MW679.47 g/mol
LogP-3.75
Rot. Bonds11

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)-1,2-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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (PubChem CID 176612927) has the molecular formula C19H28FN5O15P2S and a molecular weight of 679.47 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)-1,2-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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
PubChem CID176612927
Molecular FormulaC19H28FN5O15P2S
Molecular Weight679.47 g/mol
Exact Mass679.08
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)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate
SMILESC=C[C@]1(O)[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
InChIInChI=1S/C19H28FN5O15P2S/c1-2-18(32)13(7-3-24-25-14(7)22-6-23-17(25)21)38-19(20,16(18)31)5-36-42(35,43)40-41(33,34)39-15-11(30)9(28)10(29)12(37-15)8(27)4-26/h2-3,6,8-13,15-16,26-32H,1,4-5H2,(H,33,34)(H,35,43)(H2,21,22,23)/t8-,9?,10?,11?,12?,13-,15?,16-,18-,19+,42?/m0/s1
InChIKeyNCTXGOLRASUDRH-NJZBMRSNSA-N
XLogP-3.75
TPSA314.39 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500679.47
LogP ≤ 5-3.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [[(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)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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)-1,2-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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate (CID 176612927) 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)-1,2-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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-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](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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate?
The InChIKey is NCTXGOLRASUDRH-NJZBMRSNSA-N. The full InChI is InChI=1S/C19H28FN5O15P2S/c1-2-18(32)13(7-3-24-25-14(7)22-6-23-17(25)21)38-19(20,16(18)31)5-36-42(35,43)40-41(33,34)39-15-11(30)9(28)10(29)12(37-15)8(27)4-26/h2-3,6,8-13,15-16,26-32H,1,4-5H2,(H,33,34)(H,35,43)(H2,21,22,23)/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)-1,2-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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate has a molecular weight of 679.47 g/mol, XLogP of -3.75, 11 rotatable bonds, 10 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-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl] [6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl] hydrogen phosphate is sourced from PubChem (CID 176612927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).