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

C14H16N6O3 — CID 167208086

IUPAC(2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile
SMILESC[C@@]1(C#N)[C@H](O)[C@@H](CO)O[C@@]1(C#N)C1CC=C2C(N)=NC=NN21
InChIInChI=1S/C14H16N6O3/c1-13(5-15)11(22)9(4-21)23-14(13,6-16)10-3-2-8-12(17)18-7-19-20(8)10/h2,7,9-11,21-22H,3-4H2,1H3,(H2,17,18,19)/t9-,10?,11-,13-,14+/m1/s1
InChIKeyXWVJUWDCFRGGTF-ZVDFLPPFSA-N
MW316.32 g/mol
LogP-1.20
Rot. Bonds2

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

(2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile (PubChem CID 167208086) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile
PubChem CID167208086
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name(2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile
SMILESC[C@@]1(C#N)[C@H](O)[C@@H](CO)O[C@@]1(C#N)C1CC=C2C(N)=NC=NN21
InChIInChI=1S/C14H16N6O3/c1-13(5-15)11(22)9(4-21)23-14(13,6-16)10-3-2-8-12(17)18-7-19-20(8)10/h2,7,9-11,21-22H,3-4H2,1H3,(H2,17,18,19)/t9-,10?,11-,13-,14+/m1/s1
InChIKeyXWVJUWDCFRGGTF-ZVDFLPPFSA-N
XLogP-1.20
TPSA151.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile?
The IUPAC name of (2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile (CID 167208086) is (2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile is C[C@@]1(C#N)[C@H](O)[C@@H](CO)O[C@@]1(C#N)C1CC=C2C(N)=NC=NN21.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile?
The InChIKey is XWVJUWDCFRGGTF-ZVDFLPPFSA-N. The full InChI is InChI=1S/C14H16N6O3/c1-13(5-15)11(22)9(4-21)23-14(13,6-16)10-3-2-8-12(17)18-7-19-20(8)10/h2,7,9-11,21-22H,3-4H2,1H3,(H2,17,18,19)/t9-,10?,11-,13-,14+/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile?
(2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile has a molecular weight of 316.32 g/mol, XLogP of -1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-amino-6,7-dihydropyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolane-2,3-dicarbonitrile is sourced from PubChem (CID 167208086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).