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

C11H15FN6O3 — CID 51040275

IUPAC(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1c1cnc2c(N)nc(N)nn12
InChIInChI=1S/C11H15FN6O3/c1-11(12)6(20)5(3-19)21-7(11)4-2-15-9-8(13)16-10(14)17-18(4)9/h2,5-7,19-20H,3H2,1H3,(H4,13,14,16,17)/t5-,6-,7+,11-/m1/s1
InChIKeyIXQFPUODRPFKLR-FHZUQPTBSA-N
MW298.28 g/mol
LogP-1.19
Rot. Bonds2

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

(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 51040275) has the molecular formula C11H15FN6O3 and a molecular weight of 298.28 g/mol. Its IUPAC name is (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID51040275
Molecular FormulaC11H15FN6O3
Molecular Weight298.28 g/mol
Exact Mass298.12
IUPAC Name(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1c1cnc2c(N)nc(N)nn12
InChIInChI=1S/C11H15FN6O3/c1-11(12)6(20)5(3-19)21-7(11)4-2-15-9-8(13)16-10(14)17-18(4)9/h2,5-7,19-20H,3H2,1H3,(H4,13,14,16,17)/t5-,6-,7+,11-/m1/s1
InChIKeyIXQFPUODRPFKLR-FHZUQPTBSA-N
XLogP-1.19
TPSA144.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 5-1.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 51040275) is (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1c1cnc2c(N)nc(N)nn12.
What is the InChIKey of (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is IXQFPUODRPFKLR-FHZUQPTBSA-N. The full InChI is InChI=1S/C11H15FN6O3/c1-11(12)6(20)5(3-19)21-7(11)4-2-15-9-8(13)16-10(14)17-18(4)9/h2,5-7,19-20H,3H2,1H3,(H4,13,14,16,17)/t5-,6-,7+,11-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 298.28 g/mol, XLogP of -1.19, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 51040275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).