[[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H23N6O12P3 — CID 118404213

IUPAC[[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCN(C)/C=C\c1ncnn2c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]3(C)C#N)cnc12
InChIInChI=1S/C16H23N6O12P3/c1-16(8-17)13(23)12(7-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(16)11-6-18-15-10(4-5-21(2)3)19-9-20-22(11)15/h4-6,9,12-14,23H,7H2,1-3H3,(H,27,28)(H,29,30)(H2,24,25,26)/b5-4-/t12-,13-,14+,16-/m1/s1
InChIKeyAYZMPFDVOIAZKH-YYSOMPCLSA-N
MW584.31 g/mol
LogP0.33
Rot. Bonds10

About [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 118404213) has the molecular formula C16H23N6O12P3 and a molecular weight of 584.31 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID118404213
Molecular FormulaC16H23N6O12P3
Molecular Weight584.31 g/mol
Exact Mass584.06
IUPAC Name[[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCN(C)/C=C\c1ncnn2c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]3(C)C#N)cnc12
InChIInChI=1S/C16H23N6O12P3/c1-16(8-17)13(23)12(7-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(16)11-6-18-15-10(4-5-21(2)3)19-9-20-22(11)15/h4-6,9,12-14,23H,7H2,1-3H3,(H,27,28)(H,29,30)(H2,24,25,26)/b5-4-/t12-,13-,14+,16-/m1/s1
InChIKeyAYZMPFDVOIAZKH-YYSOMPCLSA-N
XLogP0.33
TPSA259.39 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.31
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono 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

Related Compounds

[[(2R,3S,4R,5R)-5-(8-aminoimidazo[1,2-b]pyridazin-3-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118404232
[[(2R,3R,4R,5S)-3,4-dihydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 58013210
[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 160641896
[[(2R,3S,4R,5R)-4-cyano-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90445159
[[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-3-hydroxy-5-methoxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118408638
[[(2R,3S,5R)-5-cyano-3-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171807813
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-4-methyloxolan-2-yl]methyl propan-2-yl hydrogen phosphate
CID 123583757
[3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-hydroxy-4-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 123297571
[[(2R,5R)-5-(4-amino-2-methylidenepyrimidin-1-yl)-3-hydroxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 165157482
[[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123923162
[[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123986580
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(methyliminomethyl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 138525668

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 118404213) is [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CN(C)/C=C\c1ncnn2c([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@@]3(C)C#N)cnc12.
What is the InChIKey of [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is AYZMPFDVOIAZKH-YYSOMPCLSA-N. The full InChI is InChI=1S/C16H23N6O12P3/c1-16(8-17)13(23)12(7-31-36(27,28)34-37(29,30)33-35(24,25)26)32-14(16)11-6-18-15-10(4-5-21(2)3)19-9-20-22(11)15/h4-6,9,12-14,23H,7H2,1-3H3,(H,27,28)(H,29,30)(H2,24,25,26)/b5-4-/t12-,13-,14+,16-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 584.31 g/mol, XLogP of 0.33, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-4-cyano-5-[4-[(Z)-2-(dimethylamino)ethenyl]imidazo[2,1-f][1,2,4]triazin-7-yl]-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 118404213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).