4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol

C42H52F3N15O6S2 — CID 91044415

IUPAC4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(N)=S)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=S)c3c(N)ncnn23)[C@]1(C)F.[C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@@]2(C)F)n2ncnc(N)c12
InChIInChI=1S/2C14H18FN5O2S.C14H16FN5O2/c1-14(2)10(15)8(4-21)22-11(14)7-3-6(13(17)23)9-12(16)18-5-19-20(7)9;1-6-9(4-21)22-11(14(6,2)15)8-3-7(13(17)23)10-12(16)18-5-19-20(8)10;1-7-10(5-21)22-12(14(7,2)15)9-4-8(17-3)11-13(16)18-6-19-20(9)11/h3,5,8,10-11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19);3,5-6,9,11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19);4,6-7,10,12,21H,5H2,1-2H3,(H2,16,18,19)/t8-,10-,11+;6-,9-,11+,14-;7-,10-,12+,14-/m111/s1
InChIKeyILIFIRVTLHJQCI-USCIJSNASA-N
MW984.10 g/mol
LogP3.14
Rot. Bonds8

About 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol

4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (PubChem CID 91044415) has the molecular formula C42H52F3N15O6S2 and a molecular weight of 984.10 g/mol. Its IUPAC name is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol.

Molecular Properties

Compound Name4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
PubChem CID91044415
Molecular FormulaC42H52F3N15O6S2
Molecular Weight984.10 g/mol
Exact Mass983.36
IUPAC Name4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
SMILESCC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(N)=S)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=S)c3c(N)ncnn23)[C@]1(C)F.[C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@@]2(C)F)n2ncnc(N)c12
InChIInChI=1S/2C14H18FN5O2S.C14H16FN5O2/c1-14(2)10(15)8(4-21)22-11(14)7-3-6(13(17)23)9-12(16)18-5-19-20(7)9;1-6-9(4-21)22-11(14(6,2)15)8-3-7(13(17)23)10-12(16)18-5-19-20(8)10;1-7-10(5-21)22-12(14(7,2)15)9-4-8(17-3)11-13(16)18-6-19-20(9)11/h3,5,8,10-11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19);3,5-6,9,11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19);4,6-7,10,12,21H,5H2,1-2H3,(H2,16,18,19)/t8-,10-,11+;6-,9-,11+,14-;7-,10-,12+,14-/m111/s1
InChIKeyILIFIRVTLHJQCI-USCIJSNASA-N
XLogP3.14
TPSA313.41 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.10
LogP ≤ 53.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol with MolForge

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Related Compounds

4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
CID 59185416
[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol
CID 59185464
4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
CID 59185481
4-amino-7-[(2S,3S,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
CID 59185499
[(2R,3S,5R)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-4,4-dimethyloxolan-2-yl]methanol
CID 59185518
4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide
CID 59185533
(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-ol;methanol;propane;5-[(2R,5S)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]-1H-pyrrole-2-carboximidamide
CID 145365110
(2R,3S,4R,5S)-2-[[4-amino-7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]oxymethyl]-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dihydroxyoxolane-2-carbonitrile
CID 153114084
bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[(2,6-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate
CID 177254848
bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] phosphate
CID 177254852
bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[(3,4-difluorophenyl)methoxy]-3-octadecoxypropyl] phosphate
CID 177254891
bis[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl] [(2R)-2-[(4-fluorophenyl)methoxy]-3-octadecoxypropyl] phosphate
CID 177254903

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The IUPAC name of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol (CID 91044415) is 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol.
What is the SMILES notation for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The canonical SMILES for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol is CC1(C)[C@H](F)[C@@H](CO)O[C@H]1c1cc(C(N)=S)c2c(N)ncnn12.C[C@@H]1[C@@H](CO)O[C@@H](c2cc(C(N)=S)c3c(N)ncnn23)[C@]1(C)F.[C-]#[N+]c1cc([C@@H]2O[C@H](CO)[C@@H](C)[C@@]2(C)F)n2ncnc(N)c12.
What is the InChIKey of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
The InChIKey is ILIFIRVTLHJQCI-USCIJSNASA-N. The full InChI is InChI=1S/2C14H18FN5O2S.C14H16FN5O2/c1-14(2)10(15)8(4-21)22-11(14)7-3-6(13(17)23)9-12(16)18-5-19-20(7)9;1-6-9(4-21)22-11(14(6,2)15)8-3-7(13(17)23)10-12(16)18-5-19-20(8)10;1-7-10(5-21)22-12(14(7,2)15)9-4-8(17-3)11-13(16)18-6-19-20(9)11/h3,5,8,10-11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19);3,5-6,9,11,21H,4H2,1-2H3,(H2,17,23)(H2,16,18,19);4,6-7,10,12,21H,5H2,1-2H3,(H2,16,18,19)/t8-,10-,11+;6-,9-,11+,14-;7-,10-,12+,14-/m111/s1.
What are the key properties of 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol?
4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol has a molecular weight of 984.10 g/mol, XLogP of 3.14, 8 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-[(2S,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-3,4-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;4-amino-7-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)-3,3-dimethyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazine-5-carbothioamide;[(2S,3R,4R,5S)-5-(4-amino-5-isocyanopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-3,4-dimethyloxolan-2-yl]methanol is sourced from PubChem (CID 91044415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).