[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

C12H14FN6O6P — CID 75604714

IUPAC[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1(F)C(O)C(COP(=O)(O)O)OC1(C#N)c1cnc2c(N)ncnn12
InChIInChI=1S/C12H14FN6O6P/c1-11(13)8(20)6(3-24-26(21,22)23)25-12(11,4-14)7-2-16-10-9(15)17-5-18-19(7)10/h2,5-6,8,20H,3H2,1H3,(H2,15,17,18)(H2,21,22,23)
InChIKeyQOGXOOQLGQMXJX-UHFFFAOYSA-N
MW388.25 g/mol
LogP-0.98
Rot. Bonds4

About [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate

[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 75604714) has the molecular formula C12H14FN6O6P and a molecular weight of 388.25 g/mol. Its IUPAC name is [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
PubChem CID75604714
Molecular FormulaC12H14FN6O6P
Molecular Weight388.25 g/mol
Exact Mass388.07
IUPAC Name[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
SMILESCC1(F)C(O)C(COP(=O)(O)O)OC1(C#N)c1cnc2c(N)ncnn12
InChIInChI=1S/C12H14FN6O6P/c1-11(13)8(20)6(3-24-26(21,22)23)25-12(11,4-14)7-2-16-10-9(15)17-5-18-19(7)10/h2,5-6,8,20H,3H2,1H3,(H2,15,17,18)(H2,21,22,23)
InChIKeyQOGXOOQLGQMXJX-UHFFFAOYSA-N
XLogP-0.98
TPSA189.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 5-0.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 51041120
[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 58039236
(2R,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolane-2-carbonitrile
CID 158516980
(1R,3R,4R,5R)-3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4,5,6-trihydroxy-4-methyl-2-oxabicyclo[3.1.0]hexane-3-carbonitrile
CID 134369417
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 75604918
[[(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,4S,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3,3-dichloro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-[2-(3-oxobutyl)phenoxy]phosphoryl]oxymethyl]oxolane-2-carbonitrile
CID 160614170
[[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,4S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 174116898
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 58059509
(2R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 142617615
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4-hydroxy-5-(methoxymethyl)-2-methyloxolane-3-carbonitrile
CID 122677728

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate (CID 75604714) is [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is CC1(F)C(O)C(COP(=O)(O)O)OC1(C#N)c1cnc2c(N)ncnn12.
What is the InChIKey of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is QOGXOOQLGQMXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN6O6P/c1-11(13)8(20)6(3-24-26(21,22)23)25-12(11,4-14)7-2-16-10-9(15)17-5-18-19(7)10/h2,5-6,8,20H,3H2,1H3,(H2,15,17,18)(H2,21,22,23).
What are the key properties of [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate?
[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 388.25 g/mol, XLogP of -0.98, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 75604714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).