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

C12H16FN5O4 — CID 71745914

IUPAC(2R,3R,4R,5S)-5-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCCOc1nc(N)nn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cnc12
InChIInChI=1S/C12H16FN5O4/c1-2-21-11-10-15-3-5(18(10)17-12(14)16-11)9-7(13)8(20)6(4-19)22-9/h3,6-9,19-20H,2,4H2,1H3,(H2,14,17)/t6-,7-,8-,9+/m1/s1
InChIKeyBNRFIFTXIIXFRV-BGZDPUMWSA-N
MW313.29 g/mol
LogP-0.76
Rot. Bonds4

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

(2R,3R,4R,5S)-5-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 71745914) has the molecular formula C12H16FN5O4 and a molecular weight of 313.29 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(2-amino-4-ethoxyimidazo[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-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID71745914
Molecular FormulaC12H16FN5O4
Molecular Weight313.29 g/mol
Exact Mass313.12
IUPAC Name(2R,3R,4R,5S)-5-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCCOc1nc(N)nn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cnc12
InChIInChI=1S/C12H16FN5O4/c1-2-21-11-10-15-3-5(18(10)17-12(14)16-11)9-7(13)8(20)6(4-19)22-9/h3,6-9,19-20H,2,4H2,1H3,(H2,14,17)/t6-,7-,8-,9+/m1/s1
InChIKeyBNRFIFTXIIXFRV-BGZDPUMWSA-N
XLogP-0.76
TPSA128.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 5-0.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5S)-5-(2-amino-4-ethoxyimidazo[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-(2-amino-4-ethoxyimidazo[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-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 71745914) is (2R,3R,4R,5S)-5-(2-amino-4-ethoxyimidazo[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-(2-amino-4-ethoxyimidazo[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-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CCOc1nc(N)nn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)cnc12.
What is the InChIKey of (2R,3R,4R,5S)-5-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is BNRFIFTXIIXFRV-BGZDPUMWSA-N. The full InChI is InChI=1S/C12H16FN5O4/c1-2-21-11-10-15-3-5(18(10)17-12(14)16-11)9-7(13)8(20)6(4-19)22-9/h3,6-9,19-20H,2,4H2,1H3,(H2,14,17)/t6-,7-,8-,9+/m1/s1.
What are the key properties of (2R,3R,4R,5S)-5-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5S)-5-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 313.29 g/mol, XLogP of -0.76, 4 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-(2-amino-4-ethoxyimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 71745914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).