(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

C12H13FN4O3 — CID 134177353

IUPAC(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
SMILESC[C@]12O[C@@H](c3ccc4c(N)ncnn34)[C@H](F)[C@@]1(O)C2O
InChIInChI=1S/C12H13FN4O3/c1-11-10(18)12(11,19)8(13)7(20-11)5-2-3-6-9(14)15-4-16-17(5)6/h2-4,7-8,10,18-19H,1H3,(H2,14,15,16)/t7-,8-,10?,11+,12+/m0/s1
InChIKeySPTNRGFTGMACDF-JYMJPSNXSA-N
MW280.26 g/mol
LogP-0.41
Rot. Bonds1

About (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

(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 (PubChem CID 134177353) has the molecular formula C12H13FN4O3 and a molecular weight of 280.26 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134177353
Molecular FormulaC12H13FN4O3
Molecular Weight280.26 g/mol
Exact Mass280.10
IUPAC Name(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
SMILESC[C@]12O[C@@H](c3ccc4c(N)ncnn34)[C@H](F)[C@@]1(O)C2O
InChIInChI=1S/C12H13FN4O3/c1-11-10(18)12(11,19)8(13)7(20-11)5-2-3-6-9(14)15-4-16-17(5)6/h2-4,7-8,10,18-19H,1H3,(H2,14,15,16)/t7-,8-,10?,11+,12+/m0/s1
InChIKeySPTNRGFTGMACDF-JYMJPSNXSA-N
XLogP-0.41
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.26
LogP ≤ 5-0.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

(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
[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
[(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
[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
(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
[(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
[(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
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyloxolane-3,4-diol
CID 118409921
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10264872
(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617638
(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

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-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexane-5,6-diol?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12O[C@@H](c3ccc4c(N)ncnn34)[C@H](F)[C@@]1(O)C2O.
What is the InChIKey of (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?
The InChIKey is SPTNRGFTGMACDF-JYMJPSNXSA-N. The full InChI is InChI=1S/C12H13FN4O3/c1-11-10(18)12(11,19)8(13)7(20-11)5-2-3-6-9(14)15-4-16-17(5)6/h2-4,7-8,10,18-19H,1H3,(H2,14,15,16)/t7-,8-,10?,11+,12+/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-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexane-5,6-diol?
(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 has a molecular weight of 280.26 g/mol, XLogP of -0.41, 1 rotatable bonds, 3 hydrogen bond donors, and 7 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-fluoro-1-methyl-2-oxabicyclo[3.1.0]hexane-5,6-diol is sourced from PubChem (CID 134177353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).