(2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol

C11H18N6O3 — CID 70960272

IUPAC(2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol
SMILESC[C@H](O)[C@@H](CO)O[C@H](C)c1cnc2c(N)nc(N)nn12
InChIInChI=1S/C11H18N6O3/c1-5(19)8(4-18)20-6(2)7-3-14-10-9(12)15-11(13)16-17(7)10/h3,5-6,8,18-19H,4H2,1-2H3,(H4,12,13,15,16)/t5-,6+,8+/m0/s1
InChIKeyUHHONHVSJAATRH-SHYZEUOFSA-N
MW282.30 g/mol
LogP-0.89
Rot. Bonds5

About (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol

(2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol (PubChem CID 70960272) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol.

Molecular Properties

Compound Name(2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol
PubChem CID70960272
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name(2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol
SMILESC[C@H](O)[C@@H](CO)O[C@H](C)c1cnc2c(N)nc(N)nn12
InChIInChI=1S/C11H18N6O3/c1-5(19)8(4-18)20-6(2)7-3-14-10-9(12)15-11(13)16-17(7)10/h3,5-6,8,18-19H,4H2,1-2H3,(H4,12,13,15,16)/t5-,6+,8+/m0/s1
InChIKeyUHHONHVSJAATRH-SHYZEUOFSA-N
XLogP-0.89
TPSA144.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71725131
(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71745353
(2R,3R,4R,5S)-5-(4-amino-2-fluoroimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71745727
(2R,3R,4R,5S)-5-(2,4-Diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyltetrahydrofuran-3-ol
CID 51040275
(2R,3R,4R,5S)-5-(4-amino-2-methylimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58039273
7-[(1R)-1-[[(4R,5R)-4-(1-fluoroethyl)-2-hydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 66828126
(2R,3R)-2-[1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]-4-fluoropentane-1,3-diol
CID 66828131
(2R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 68057665
7-[(1S)-2-fluoro-1-[[(4S,5R)-2-hydroxy-4-methyl-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 68058231
7-[(1S)-2-fluoro-1-[[(4S,5R)-4-methyl-2-oxo-2-propan-2-yloxy-1,3,2lambda5-dioxaphosphinan-5-yl]oxy]ethyl]imidazo[2,1-f][1,2,4]triazin-4-amine
CID 68058487
5-(2,4-Diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 75604203
5-(4-Aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 78159573

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol?
The IUPAC name of (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol (CID 70960272) is (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol.
What is the SMILES notation for (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol?
The canonical SMILES for (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol is C[C@H](O)[C@@H](CO)O[C@H](C)c1cnc2c(N)nc(N)nn12.
What is the InChIKey of (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol?
The InChIKey is UHHONHVSJAATRH-SHYZEUOFSA-N. The full InChI is InChI=1S/C11H18N6O3/c1-5(19)8(4-18)20-6(2)7-3-14-10-9(12)15-11(13)16-17(7)10/h3,5-6,8,18-19H,4H2,1-2H3,(H4,12,13,15,16)/t5-,6+,8+/m0/s1.
What are the key properties of (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol?
(2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol has a molecular weight of 282.30 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(1R)-1-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)ethoxy]butane-1,3-diol is sourced from PubChem (CID 70960272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).