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

C12H15FN4O4 — CID 51040489

IUPAC(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(O)c1ccc2c(N)ncnn12
InChIInChI=1S/C12H15FN4O4/c1-11(13)9(19)7(4-18)21-12(11,20)8-3-2-6-10(14)15-5-16-17(6)8/h2-3,5,7,9,18-20H,4H2,1H3,(H2,14,15,16)/t7-,9-,11-,12+/m1/s1
InChIKeyHFUFWPCXSGQAAQ-QNKRVWAESA-N
MW298.27 g/mol
LogP-1.06
Rot. Bonds2

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

(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol (PubChem CID 51040489) has the molecular formula C12H15FN4O4 and a molecular weight of 298.27 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
PubChem CID51040489
Molecular FormulaC12H15FN4O4
Molecular Weight298.27 g/mol
Exact Mass298.11
IUPAC Name(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(O)c1ccc2c(N)ncnn12
InChIInChI=1S/C12H15FN4O4/c1-11(13)9(19)7(4-18)21-12(11,20)8-3-2-6-10(14)15-5-16-17(6)8/h2-3,5,7,9,18-20H,4H2,1H3,(H2,14,15,16)/t7-,9-,11-,12+/m1/s1
InChIKeyHFUFWPCXSGQAAQ-QNKRVWAESA-N
XLogP-1.06
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 ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol (CID 51040489) is (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol is C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@@]1(O)c1ccc2c(N)ncnn12.
What is the InChIKey of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol?
The InChIKey is HFUFWPCXSGQAAQ-QNKRVWAESA-N. The full InChI is InChI=1S/C12H15FN4O4/c1-11(13)9(19)7(4-18)21-12(11,20)8-3-2-6-10(14)15-5-16-17(6)8/h2-3,5,7,9,18-20H,4H2,1H3,(H2,14,15,16)/t7-,9-,11-,12+/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol?
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol has a molecular weight of 298.27 g/mol, XLogP of -1.06, 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-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-fluoro-5-(hydroxymethyl)-3-methyloxolane-2,4-diol is sourced from PubChem (CID 51040489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).