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

C10H13FN6O3 — CID 71745353

IUPAC(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(N)c2ncc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)n2n1
InChIInChI=1S/C10H13FN6O3/c11-5-6(19)4(2-18)20-7(5)3-1-14-9-8(12)15-10(13)16-17(3)9/h1,4-7,18-19H,2H2,(H4,12,13,15,16)/t4-,5-,6-,7+/m1/s1
InChIKeyJZNRZGVVHASRGM-GBNDHIKLSA-N
MW284.25 g/mol
LogP-1.58
Rot. Bonds2

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

(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 71745353) has the molecular formula C10H13FN6O3 and a molecular weight of 284.25 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)oxolan-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)oxolan-3-ol
PubChem CID71745353
Molecular FormulaC10H13FN6O3
Molecular Weight284.25 g/mol
Exact Mass284.10
IUPAC Name(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1nc(N)c2ncc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)n2n1
InChIInChI=1S/C10H13FN6O3/c11-5-6(19)4(2-18)20-7(5)3-1-14-9-8(12)15-10(13)16-17(3)9/h1,4-7,18-19H,2H2,(H4,12,13,15,16)/t4-,5-,6-,7+/m1/s1
InChIKeyJZNRZGVVHASRGM-GBNDHIKLSA-N
XLogP-1.58
TPSA144.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 5-1.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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)oxolan-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)oxolan-3-ol (CID 71745353) is (2R,3R,4R,5S)-5-(2,4-diaminoimidazo[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-(2,4-diaminoimidazo[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-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Nc1nc(N)c2ncc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3F)n2n1.
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)oxolan-3-ol?
The InChIKey is JZNRZGVVHASRGM-GBNDHIKLSA-N. The full InChI is InChI=1S/C10H13FN6O3/c11-5-6(19)4(2-18)20-7(5)3-1-14-9-8(12)15-10(13)16-17(3)9/h1,4-7,18-19H,2H2,(H4,12,13,15,16)/t4-,5-,6-,7+/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)oxolan-3-ol?
(2R,3R,4R,5S)-5-(2,4-diaminoimidazo[2,1-f][1,2,4]triazin-7-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 284.25 g/mol, XLogP of -1.58, 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)oxolan-3-ol is sourced from PubChem (CID 71745353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).