[(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol

C13H18FN5O2 — CID 59185474

IUPAC[(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2ccc3c(N)nc(N)nn23)[C@]1(C)F
InChIInChI=1S/C13H18FN5O2/c1-6-9(5-20)21-10(13(6,2)14)7-3-4-8-11(15)17-12(16)18-19(7)8/h3-4,6,9-10,20H,5H2,1-2H3,(H4,15,16,17,18)/t6-,9-,10+,13-/m1/s1
InChIKeyUOPMGBUXPMPGGN-FAYBLGNRSA-N
MW295.32 g/mol
LogP0.69
Rot. Bonds2

About [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol

[(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (PubChem CID 59185474) has the molecular formula C13H18FN5O2 and a molecular weight of 295.32 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
PubChem CID59185474
Molecular FormulaC13H18FN5O2
Molecular Weight295.32 g/mol
Exact Mass295.14
IUPAC Name[(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
SMILESC[C@@H]1[C@@H](CO)O[C@@H](c2ccc3c(N)nc(N)nn23)[C@]1(C)F
InChIInChI=1S/C13H18FN5O2/c1-6-9(5-20)21-10(13(6,2)14)7-3-4-8-11(15)17-12(16)18-19(7)8/h3-4,6,9-10,20H,5H2,1-2H3,(H4,15,16,17,18)/t6-,9-,10+,13-/m1/s1
InChIKeyUOPMGBUXPMPGGN-FAYBLGNRSA-N
XLogP0.69
TPSA111.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methanol
CID 78042214
(2S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 154009986
(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
(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,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-4-methyloxolan-2-yl]methanol
CID 90742959
(2R,3S,5R)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 130373586
(2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 175978303
(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
7-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-3a-methyl-2-phenyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-2-amino-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 135876025
2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;2-amino-7-[(2S,4S,5R)-3-bromo-3-fluoro-4-hydroxy-5-[[[(2S)-2-methyl-3-oxobutyl]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-3H-imidazo[2,1-f][1,2,4]triazin-4-one;(2R,3S,5S)-4-bromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(3S)-4-[[(2R,3S,5S)-4-bromo-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
CID 162129729

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The IUPAC name of [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (CID 59185474) is [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol.
What is the SMILES notation for [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The canonical SMILES for [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol is C[C@@H]1[C@@H](CO)O[C@@H](c2ccc3c(N)nc(N)nn23)[C@]1(C)F.
What is the InChIKey of [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The InChIKey is UOPMGBUXPMPGGN-FAYBLGNRSA-N. The full InChI is InChI=1S/C13H18FN5O2/c1-6-9(5-20)21-10(13(6,2)14)7-3-4-8-11(15)17-12(16)18-19(7)8/h3-4,6,9-10,20H,5H2,1-2H3,(H4,15,16,17,18)/t6-,9-,10+,13-/m1/s1.
What are the key properties of [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
[(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol has a molecular weight of 295.32 g/mol, XLogP of 0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-5-(2,4-diaminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 59185474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).