[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate

C18H24N4O5 — CID 170202847

IUPAC[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O
InChIInChI=1S/C18H24N4O5/c1-16(2,3)7-11(23)26-15-17(4)18(15,25)13(24)12(27-17)9-5-6-10-14(19)20-8-21-22(9)10/h5-6,8,12-13,15,24-25H,7H2,1-4H3,(H2,19,20,21)/t12-,13-,15?,17+,18+/m0/s1
InChIKeyQWYIXBPSYOPAGO-PBEXJPTRSA-N
MW376.41 g/mol
LogP0.60
Rot. Bonds3

About [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate

[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate (PubChem CID 170202847) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate
PubChem CID170202847
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O
InChIInChI=1S/C18H24N4O5/c1-16(2,3)7-11(23)26-15-17(4)18(15,25)13(24)12(27-17)9-5-6-10-14(19)20-8-21-22(9)10/h5-6,8,12-13,15,24-25H,7H2,1-4H3,(H2,19,20,21)/t12-,13-,15?,17+,18+/m0/s1
InChIKeyQWYIXBPSYOPAGO-PBEXJPTRSA-N
XLogP0.60
TPSA132.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 2,2-dimethylpropanoate
CID 170202783
[3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] cyclopentanecarboxylate
CID 170202927
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] nonadecyl hydrogen phosphate
CID 174043568
(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,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl tert-butyl carbonate;azane;ethane
CID 169174977
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzyl carbonate
CID 170401268
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-2-phenylmethoxyicosyl] hydrogen phosphate
CID 167477720
(2S,3R,4S,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-4,5-dimethyloxolan-3-ol
CID 138598883
[(1R,3R,4S,5R,6S)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] [(2S)-3-hexadecoxy-2-phenylmethoxypropyl] hydrogen phosphate
CID 174083286
(1-ethyl-3,3-difluoropiperidin-4-yl) (2S)-2-[[[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 170235082
(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-1-ethyl-4-fluoro-2-oxabicyclo[3.1.0]hexane-5,6-diol
CID 147539086
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate?
The IUPAC name of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate (CID 170202847) is [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OC1[C@@]2(C)O[C@@H](c3ccc4c(N)ncnn34)[C@H](O)[C@@]12O.
What is the InChIKey of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate?
The InChIKey is QWYIXBPSYOPAGO-PBEXJPTRSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-16(2,3)7-11(23)26-15-17(4)18(15,25)13(24)12(27-17)9-5-6-10-14(19)20-8-21-22(9)10/h5-6,8,12-13,15,24-25H,7H2,1-4H3,(H2,19,20,21)/t12-,13-,15?,17+,18+/m0/s1.
What are the key properties of [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate?
[(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate has a molecular weight of 376.41 g/mol, XLogP of 0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,4S,5R)-3-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4,5-dihydroxy-1-methyl-2-oxabicyclo[3.1.0]hexan-6-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 170202847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).