(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

C12H11N5O3 — CID 131965860

IUPAC(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
SMILESC#C[C@]12O[C@@H](c3cnc4c(N)ncnn34)C[C@@]1(O)C2O
InChIInChI=1S/C12H11N5O3/c1-2-12-10(18)11(12,19)3-7(20-12)6-4-14-9-8(13)15-5-16-17(6)9/h1,4-5,7,10,18-19H,3H2,(H2,13,15,16)/t7-,10?,11-,12-/m1/s1
InChIKeyCAJWNWMMZAGKDP-ONGJSYAZSA-N
MW273.25 g/mol
LogP-1.35
Rot. Bonds1

About (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

(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 (PubChem CID 131965860) has the molecular formula C12H11N5O3 and a molecular weight of 273.25 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID131965860
Molecular FormulaC12H11N5O3
Molecular Weight273.25 g/mol
Exact Mass273.09
IUPAC Name(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
SMILESC#C[C@]12O[C@@H](c3cnc4c(N)ncnn34)C[C@@]1(O)C2O
InChIInChI=1S/C12H11N5O3/c1-2-12-10(18)11(12,19)3-7(20-12)6-4-14-9-8(13)15-5-16-17(6)9/h1,4-5,7,10,18-19H,3H2,(H2,13,15,16)/t7-,10?,11-,12-/m1/s1
InChIKeyCAJWNWMMZAGKDP-ONGJSYAZSA-N
XLogP-1.35
TPSA118.79 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 ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@]12O[C@@H](c3cnc4c(N)ncnn34)C[C@@]1(O)C2O.
What is the InChIKey of (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?
The InChIKey is CAJWNWMMZAGKDP-ONGJSYAZSA-N. The full InChI is InChI=1S/C12H11N5O3/c1-2-12-10(18)11(12,19)3-7(20-12)6-4-14-9-8(13)15-5-16-17(6)9/h1,4-5,7,10,18-19H,3H2,(H2,13,15,16)/t7-,10?,11-,12-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 273.25 g/mol, XLogP of -1.35, 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-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1-ethynyl-2-oxabicyclo[3.1.0]hexane-5,6-diol is sourced from PubChem (CID 131965860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).