[[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H20N5O11P3 — CID 167207938

IUPAC[[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H](C)c1cnc2c(N)ncnn12
InChIInChI=1S/C11H20N5O11P3/c1-3-8(5-24-29(20,21)27-30(22,23)26-28(17,18)19)25-7(2)9-4-13-11-10(12)14-6-15-16(9)11/h4,6-8H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H2,12,14,15)(H2,17,18,19)/t7-,8+/m1/s1
InChIKeyWLRSYENBWKIFAW-SFYZADRCSA-N
MW491.23 g/mol
LogP0.91
Rot. Bonds11

About [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 167207938) has the molecular formula C11H20N5O11P3 and a molecular weight of 491.23 g/mol. Its IUPAC name is [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID167207938
Molecular FormulaC11H20N5O11P3
Molecular Weight491.23 g/mol
Exact Mass491.04
IUPAC Name[[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H](C)c1cnc2c(N)ncnn12
InChIInChI=1S/C11H20N5O11P3/c1-3-8(5-24-29(20,21)27-30(22,23)26-28(17,18)19)25-7(2)9-4-13-11-10(12)14-6-15-16(9)11/h4,6-8H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H2,12,14,15)(H2,17,18,19)/t7-,8+/m1/s1
InChIKeyWLRSYENBWKIFAW-SFYZADRCSA-N
XLogP0.91
TPSA238.15 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.23
LogP ≤ 50.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

7-hexan-3-ylimidazo[2,1-f][1,2,4]triazin-4-amine
CID 155061515
[[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
[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
[(2S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-fluoropropan-2-yl]oxymethylphosphonic acid
CID 130427531
[[(2R)-2,3-dihydroxypentoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 130222863
[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2,3,4-trimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155091388
[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
(2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol
CID 70960272
[[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
[[(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
[[2-[1-(6-aminopurin-9-yl)ethoxy]-3-chloropropoxy]-hydroxyphosphoryl] dimethoxyphosphoryl methyl phosphate
CID 123181386
[[(4R)-4-(6-aminopurin-9-yl)-4-methoxy-2-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174034353

Frequently Asked Questions

What is the IUPAC name of [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 167207938) is [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H](C)c1cnc2c(N)ncnn12.
What is the InChIKey of [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is WLRSYENBWKIFAW-SFYZADRCSA-N. The full InChI is InChI=1S/C11H20N5O11P3/c1-3-8(5-24-29(20,21)27-30(22,23)26-28(17,18)19)25-7(2)9-4-13-11-10(12)14-6-15-16(9)11/h4,6-8H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H2,12,14,15)(H2,17,18,19)/t7-,8+/m1/s1.
What are the key properties of [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 491.23 g/mol, XLogP of 0.91, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S)-2-[(1R)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 167207938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).