(2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C14H14FN5O4 — CID 70927177

IUPAC(2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cc(-c3ncco3)c12
InChIInChI=1S/C14H14FN5O4/c15-9-11(22)8(4-21)24-12(9)7-3-6(14-17-1-2-23-14)10-13(16)18-5-19-20(7)10/h1-3,5,8-9,11-12,21-22H,4H2,(H2,16,18,19)/t8-,9-,11-,12+/m1/s1
InChIKeyOCVBQADIRCBVIU-IQIPOGNMSA-N
MW335.30 g/mol
LogP0.10
Rot. Bonds3

About (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 70927177) has the molecular formula C14H14FN5O4 and a molecular weight of 335.30 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID70927177
Molecular FormulaC14H14FN5O4
Molecular Weight335.30 g/mol
Exact Mass335.10
IUPAC Name(2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cc(-c3ncco3)c12
InChIInChI=1S/C14H14FN5O4/c15-9-11(22)8(4-21)24-12(9)7-3-6(14-17-1-2-23-14)10-13(16)18-5-19-20(7)10/h1-3,5,8-9,11-12,21-22H,4H2,(H2,16,18,19)/t8-,9-,11-,12+/m1/s1
InChIKeyOCVBQADIRCBVIU-IQIPOGNMSA-N
XLogP0.10
TPSA131.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.30
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 70927177) is (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cc(-c3ncco3)c12.
What is the InChIKey of (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is OCVBQADIRCBVIU-IQIPOGNMSA-N. The full InChI is InChI=1S/C14H14FN5O4/c15-9-11(22)8(4-21)24-12(9)7-3-6(14-17-1-2-23-14)10-13(16)18-5-19-20(7)10/h1-3,5,8-9,11-12,21-22H,4H2,(H2,16,18,19)/t8-,9-,11-,12+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 335.30 g/mol, XLogP of 0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 70927177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).