(2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol

C11H15FN4O3 — CID 139424057

IUPAC(2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol
SMILESCO[C@H](CO)[C@@H](O)[C@@H](F)c1ccc2c(N)ncnn12
InChIInChI=1S/C11H15FN4O3/c1-19-8(4-17)10(18)9(12)6-2-3-7-11(13)14-5-15-16(6)7/h2-3,5,8-10,17-18H,4H2,1H3,(H2,13,14,15)/t8-,9+,10-/m1/s1
InChIKeyREGHTLXZCNZABB-KXUCPTDWSA-N
MW270.26 g/mol
LogP-0.31
Rot. Bonds5

About (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol

(2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol (PubChem CID 139424057) has the molecular formula C11H15FN4O3 and a molecular weight of 270.26 g/mol. Its IUPAC name is (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol.

Molecular Properties

Compound Name(2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol
PubChem CID139424057
Molecular FormulaC11H15FN4O3
Molecular Weight270.26 g/mol
Exact Mass270.11
IUPAC Name(2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol
SMILESCO[C@H](CO)[C@@H](O)[C@@H](F)c1ccc2c(N)ncnn12
InChIInChI=1S/C11H15FN4O3/c1-19-8(4-17)10(18)9(12)6-2-3-7-11(13)14-5-15-16(6)7/h2-3,5,8-10,17-18H,4H2,1H3,(H2,13,14,15)/t8-,9+,10-/m1/s1
InChIKeyREGHTLXZCNZABB-KXUCPTDWSA-N
XLogP-0.31
TPSA105.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-methyl-tetrahydrofuran-3,4-diol
CID 44468217
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-2-vinyl-tetrahydrofuran-3,4-diol
CID 70689523
Antiviral agent 17
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Pyrrollo-A
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(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56947692
L-Arabinononitrile, 5-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-4-deoxy-4-fluoro-2-C-(hydroxymethyl)-, (5S)-
CID 91801243
(2R,3R,4R,5S)-5-(4-amino-2-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-azido-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118060966
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118068894
(2R,3R,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118068895
(2S,3R,4S,5R)-2-(4-amino-5-bromopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 162648142
(2S,3R,4S,5R)-2-(4-amino-5-iodopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 162671938
(2S,3R,4R,5R)-2-(4-amino-5-fluoro-pyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-3,4-diol
CID 25001249

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol?
The IUPAC name of (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol (CID 139424057) is (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol.
What is the SMILES notation for (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol?
The canonical SMILES for (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol is CO[C@H](CO)[C@@H](O)[C@@H](F)c1ccc2c(N)ncnn12.
What is the InChIKey of (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol?
The InChIKey is REGHTLXZCNZABB-KXUCPTDWSA-N. The full InChI is InChI=1S/C11H15FN4O3/c1-19-8(4-17)10(18)9(12)6-2-3-7-11(13)14-5-15-16(6)7/h2-3,5,8-10,17-18H,4H2,1H3,(H2,13,14,15)/t8-,9+,10-/m1/s1.
What are the key properties of (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol?
(2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol has a molecular weight of 270.26 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-methoxybutane-1,3-diol is sourced from PubChem (CID 139424057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).