(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

C12H12N6O4 — CID 134369417

IUPAC(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
SMILESC[C@]1(O)[C@](C#N)(c2cnc3c(N)ncnn23)O[C@@H]2C(O)[C@@]21O
InChIInChI=1S/C12H12N6O4/c1-10(20)11(3-13,22-7-6(19)12(7,10)21)5-2-15-9-8(14)16-4-17-18(5)9/h2,4,6-7,19-21H,1H3,(H2,14,16,17)/t6?,7-,10+,11+,12-/m1/s1
InChIKeyXNOJIIYTKPAEMG-VYLBZREVSA-N
MW304.27 g/mol
LogP-2.32
Rot. Bonds1

About (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

(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 (PubChem CID 134369417) has the molecular formula C12H12N6O4 and a molecular weight of 304.27 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134369417
Molecular FormulaC12H12N6O4
Molecular Weight304.27 g/mol
Exact Mass304.09
IUPAC Name(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
SMILESC[C@]1(O)[C@](C#N)(c2cnc3c(N)ncnn23)O[C@@H]2C(O)[C@@]21O
InChIInChI=1S/C12H12N6O4/c1-10(20)11(3-13,22-7-6(19)12(7,10)21)5-2-15-9-8(14)16-4-17-18(5)9/h2,4,6-7,19-21H,1H3,(H2,14,16,17)/t6?,7-,10+,11+,12-/m1/s1
InChIKeyXNOJIIYTKPAEMG-VYLBZREVSA-N
XLogP-2.32
TPSA162.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 5-2.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

[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
(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
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,4S,5R)-5-ethyl-3,4-dimethyl-2-(4-methylsulfanylimidazo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,3-dicarbonitrile
CID 118404199
(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
(2R,3S,4R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 118886454
(3R,4R,5R)-2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 58527288
(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
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-azido-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2-carbonitrile
CID 74222476
(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
[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 90070405
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(O)[C@](C#N)(c2cnc3c(N)ncnn23)O[C@@H]2C(O)[C@@]21O.
What is the InChIKey of (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?
The InChIKey is XNOJIIYTKPAEMG-VYLBZREVSA-N. The full InChI is InChI=1S/C12H12N6O4/c1-10(20)11(3-13,22-7-6(19)12(7,10)21)5-2-15-9-8(14)16-4-17-18(5)9/h2,4,6-7,19-21H,1H3,(H2,14,16,17)/t6?,7-,10+,11+,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 304.27 g/mol, XLogP of -2.32, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134369417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).