(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

C12H13N5O4 — CID 156627057

IUPAC(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(CO)O[C@@H](c2cnc3c(N)ncnn23)[C@@H](O)C1O
InChIInChI=1S/C12H13N5O4/c1-2-12(4-18)9(20)7(19)8(21-12)6-3-14-11-10(13)15-5-16-17(6)11/h1,3,5,7-9,18-20H,4H2,(H2,13,15,16)/t7-,8+,9?,12-/m1/s1
InChIKeyQAAKRTWBIRUINY-MHBUCJDRSA-N
MW291.27 g/mol
LogP-2.14
Rot. Bonds2

About (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol

(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 156627057) has the molecular formula C12H13N5O4 and a molecular weight of 291.27 g/mol. Its IUPAC name is (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
PubChem CID156627057
Molecular FormulaC12H13N5O4
Molecular Weight291.27 g/mol
Exact Mass291.10
IUPAC Name(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
SMILESC#C[C@]1(CO)O[C@@H](c2cnc3c(N)ncnn23)[C@@H](O)C1O
InChIInChI=1S/C12H13N5O4/c1-2-12(4-18)9(20)7(19)8(21-12)6-3-14-11-10(13)15-5-16-17(6)11/h1,3,5,7-9,18-20H,4H2,(H2,13,15,16)/t7-,8+,9?,12-/m1/s1
InChIKeyQAAKRTWBIRUINY-MHBUCJDRSA-N
XLogP-2.14
TPSA139.02 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 5-2.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617638
5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 123539025
2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 123636704
(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
(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
[(2S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluorooxolan-2-yl]methanol
CID 130373869
(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 21147838
tetraazanium;[[[(2R,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
CID 140691995
(2R,3R,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 118060977
[(2S,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolan-2-yl]methanol
CID 118409928
(2R,3S,4R,5S)-5-(4-amino-5-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 166808270

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol (CID 156627057) is (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is C#C[C@]1(CO)O[C@@H](c2cnc3c(N)ncnn23)[C@@H](O)C1O.
What is the InChIKey of (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is QAAKRTWBIRUINY-MHBUCJDRSA-N. The full InChI is InChI=1S/C12H13N5O4/c1-2-12(4-18)9(20)7(19)8(21-12)6-3-14-11-10(13)15-5-16-17(6)11/h1,3,5,7-9,18-20H,4H2,(H2,13,15,16)/t7-,8+,9?,12-/m1/s1.
What are the key properties of (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol?
(2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 291.27 g/mol, XLogP of -2.14, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 156627057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).