(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile

C12H11N5O3 — CID 131965776

IUPAC(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile
SMILESN#C[C@]12O[C@@H](c3ccc4c(N)ncnn34)C[C@@]1(O)C2O
InChIInChI=1S/C12H11N5O3/c13-4-12-10(18)11(12,19)3-8(20-12)6-1-2-7-9(14)15-5-16-17(6)7/h1-2,5,8,10,18-19H,3H2,(H2,14,15,16)/t8-,10?,11-,12-/m1/s1
InChIKeyUFHWQKMQLTVESM-CHTKFDTKSA-N
MW273.25 g/mol
LogP-0.86
Rot. Bonds1

About (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile

(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile (PubChem CID 131965776) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile.

Molecular Properties

Compound Name(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile
PubChem CID131965776
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile
SMILESN#C[C@]12O[C@@H](c3ccc4c(N)ncnn34)C[C@@]1(O)C2O
InChIInChI=1S/C12H11N5O3/c13-4-12-10(18)11(12,19)3-8(20-12)6-1-2-7-9(14)15-5-16-17(6)7/h1-2,5,8,10,18-19H,3H2,(H2,14,15,16)/t8-,10?,11-,12-/m1/s1
InChIKeyUFHWQKMQLTVESM-CHTKFDTKSA-N
XLogP-0.86
TPSA129.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile with MolForge

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Related Compounds

(1R,3R,5R)-3-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1-ethynyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 131965860
CID 169174604
CID 169174604
2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 177254509
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 134177353
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
CID 169174649
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methanol
CID 123972346
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl hydrogen carbonate;oxolane
CID 169175006
4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 123779590
(2R,3S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 171760244
(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617638
(2R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbonitrile
CID 139035242

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile?
The IUPAC name of (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile (CID 131965776) is (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile.
What is the SMILES notation for (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile?
The canonical SMILES for (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile is N#C[C@]12O[C@@H](c3ccc4c(N)ncnn34)C[C@@]1(O)C2O.
What is the InChIKey of (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile?
The InChIKey is UFHWQKMQLTVESM-CHTKFDTKSA-N. The full InChI is InChI=1S/C12H11N5O3/c13-4-12-10(18)11(12,19)3-8(20-12)6-1-2-7-9(14)15-5-16-17(6)7/h1-2,5,8,10,18-19H,3H2,(H2,14,15,16)/t8-,10?,11-,12-/m1/s1.
What are the key properties of (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile?
(1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile has a molecular weight of 273.25 g/mol, XLogP of -0.86, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5,6-dihydroxy-2-oxabicyclo[3.1.0]hexane-1-carbonitrile is sourced from PubChem (CID 131965776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).