(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

C12H16N8O4 — CID 118886454

IUPAC(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
SMILESCOC1(c2cnc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
InChIInChI=1S/C12H16N8O4/c1-11(18-19-14)8(22)6(4-21)24-12(11,23-2)7-3-15-10-9(13)16-5-17-20(7)10/h3,5-6,8,21-22H,4H2,1-2H3,(H2,13,16,17)/t6-,8-,11-,12?/m1/s1
InChIKeyAIKSIPKFYKFWEP-LJLZEHCFSA-N
MW336.31 g/mol
LogP-0.67
Rot. Bonds4

About (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

(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 (PubChem CID 118886454) has the molecular formula C12H16N8O4 and a molecular weight of 336.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118886454
Molecular FormulaC12H16N8O4
Molecular Weight336.31 g/mol
Exact Mass336.13
IUPAC Name(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
SMILESCOC1(c2cnc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
InChIInChI=1S/C12H16N8O4/c1-11(18-19-14)8(22)6(4-21)24-12(11,23-2)7-3-15-10-9(13)16-5-17-20(7)10/h3,5-6,8,21-22H,4H2,1-2H3,(H2,13,16,17)/t6-,8-,11-,12?/m1/s1
InChIKeyAIKSIPKFYKFWEP-LJLZEHCFSA-N
XLogP-0.67
TPSA176.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-5-methoxy-4-methyloxolan-3-ol
CID 75604918
(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
[[5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-5-methoxy-4,4-dimethyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123986580
[(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,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 70914673
[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
octaazanium;[[[(2R,3S,4R,5R)-4-amino-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-2-(hydroxymethyl)-4-methyloxolan-3-ol;[[[(2R,3S,4R,5S)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CID 158310990
[(2S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-5-methoxy-4-methyloxolan-2-yl]methanol
CID 66828238
2-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 123636704
(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
(3R,4R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
CID 147770272
[(2S,3S,5R)-5-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-3-methyloxolan-2-yl]methanol
CID 118409928

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC1(c2cnc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@@]1(C)N=[N+]=[N-].
What is the InChIKey of (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?
The InChIKey is AIKSIPKFYKFWEP-LJLZEHCFSA-N. The full InChI is InChI=1S/C12H16N8O4/c1-11(18-19-14)8(22)6(4-21)24-12(11,23-2)7-3-15-10-9(13)16-5-17-20(7)10/h3,5-6,8,21-22H,4H2,1-2H3,(H2,13,16,17)/t6-,8-,11-,12?/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 336.31 g/mol, XLogP of -0.67, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118886454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).