(2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C12H15FN4O4 — CID 44608953

IUPAC(2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1c(F)cc2c(N)ncnn12
InChIInChI=1S/C12H15FN4O4/c1-12(20)9(19)7(3-18)21-10(12)8-5(13)2-6-11(14)15-4-16-17(6)8/h2,4,7,9-10,18-20H,3H2,1H3,(H2,14,15,16)/t7-,9-,10+,12-/m1/s1
InChIKeyNQTWYSXDLMFKMO-ZIYJGFGOSA-N
MW298.27 g/mol
LogP-1.01
Rot. Bonds2

About (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 44608953) has the molecular formula C12H15FN4O4 and a molecular weight of 298.27 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID44608953
Molecular FormulaC12H15FN4O4
Molecular Weight298.27 g/mol
Exact Mass298.11
IUPAC Name(2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1c(F)cc2c(N)ncnn12
InChIInChI=1S/C12H15FN4O4/c1-12(20)9(19)7(3-18)21-10(12)8-5(13)2-6-11(14)15-4-16-17(6)8/h2,4,7,9-10,18-20H,3H2,1H3,(H2,14,15,16)/t7-,9-,10+,12-/m1/s1
InChIKeyNQTWYSXDLMFKMO-ZIYJGFGOSA-N
XLogP-1.01
TPSA126.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 44608953) is (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1c(F)cc2c(N)ncnn12.
What is the InChIKey of (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is NQTWYSXDLMFKMO-ZIYJGFGOSA-N. The full InChI is InChI=1S/C12H15FN4O4/c1-12(20)9(19)7(3-18)21-10(12)8-5(13)2-6-11(14)15-4-16-17(6)8/h2,4,7,9-10,18-20H,3H2,1H3,(H2,14,15,16)/t7-,9-,10+,12-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 298.27 g/mol, XLogP of -1.01, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-(4-amino-6-fluoropyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 44608953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).