[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate

C21H27N5O6 — CID 171441600

IUPAC[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](CO)O[C@@]1(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C21H27N5O6/c1-11(2)18(28)31-16-15(30-19(29)20(3,4)5)13(8-27)32-21(16,9-22)14-7-6-12-17(23)24-10-25-26(12)14/h6-7,10-11,13,15-16,27H,8H2,1-5H3,(H2,23,24,25)/t13-,15-,16-,21+/m1/s1
InChIKeyPGHTYFZRAXJNRW-KBCRCOCESA-N
MW445.48 g/mol
LogP0.95
Rot. Bonds5

About [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 171441600) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
PubChem CID171441600
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Name[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](CO)O[C@@]1(C#N)c1ccc2c(N)ncnn12
InChIInChI=1S/C21H27N5O6/c1-11(2)18(28)31-16-15(30-19(29)20(3,4)5)13(8-27)32-21(16,9-22)14-7-6-12-17(23)24-10-25-26(12)14/h6-7,10-11,13,15-16,27H,8H2,1-5H3,(H2,23,24,25)/t13-,15-,16-,21+/m1/s1
InChIKeyPGHTYFZRAXJNRW-KBCRCOCESA-N
XLogP0.95
TPSA162.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 177305140
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 167257905
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzoyloxy-5-cyano-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 172874216
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(4,4-dimethylcyclohexanecarbonyl)oxy-2-(hydroxymethyl)oxolan-3-yl] 4,4-dimethylcyclohexane-1-carboxylate
CID 168915070
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 166808306
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-(2,2-dimethylpropanoyloxy)-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 177305070
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 171807893
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(ethoxycarbonyloxy)oxolan-2-yl]methyl ethyl carbonate
CID 169042946
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[1,2-b]pyridazin-7-yl)-5-cyano-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-amino-2-methylpropanoate
CID 163874980
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[(4-tert-butylphenoxy)-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl]-5-cyano-4-(2,2-dimethylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate
CID 177305181
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexyl-2-methylpropanoate
CID 166530960
[(1S,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] 2-methylpropanoate
CID 167006354

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate (CID 171441600) is [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate is CC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)(C)C)[C@@H](CO)O[C@@]1(C#N)c1ccc2c(N)ncnn12.
What is the InChIKey of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is PGHTYFZRAXJNRW-KBCRCOCESA-N. The full InChI is InChI=1S/C21H27N5O6/c1-11(2)18(28)31-16-15(30-19(29)20(3,4)5)13(8-27)32-21(16,9-22)14-7-6-12-17(23)24-10-25-26(12)14/h6-7,10-11,13,15-16,27H,8H2,1-5H3,(H2,23,24,25)/t13-,15-,16-,21+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 445.48 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-2-(hydroxymethyl)-4-(2-methylpropanoyloxy)oxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 171441600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).