2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

C17H21N5O6 — CID 169175082

IUPAC2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
SMILESCC(C)COC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C17H21N5O6/c1-9(2)5-27-16(26)21-15-11-4-3-10(22(11)20-8-19-15)13-12(24)14(25)17(6-18,7-23)28-13/h3-4,8-9,12-14,23-25H,5,7H2,1-2H3,(H,19,20,21,26)/t12-,13-,14-,17+/m0/s1
InChIKeyORMSONKIYHEYOY-AYMQEEERSA-N
MW391.38 g/mol
LogP-0.02
Rot. Bonds5

About 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate

2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (PubChem CID 169175082) has the molecular formula C17H21N5O6 and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
PubChem CID169175082
Molecular FormulaC17H21N5O6
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
SMILESCC(C)COC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C17H21N5O6/c1-9(2)5-27-16(26)21-15-11-4-3-10(22(11)20-8-19-15)13-12(24)14(25)17(6-18,7-23)28-13/h3-4,8-9,12-14,23-25H,5,7H2,1-2H3,(H,19,20,21,26)/t12-,13-,14-,17+/m0/s1
InChIKeyORMSONKIYHEYOY-AYMQEEERSA-N
XLogP-0.02
TPSA162.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate with MolForge

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Related Compounds

2-methylpropyl N-[7-[(1S,3R,5S,6S)-3-cyano-2-hydroxy-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 169175124
tert-butyl N-[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 130206972
[7-[(3aS,4R,6S,6aS)-4-cyano-4-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamic acid
CID 166731816
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-methylbutyl] carbonate
CID 169174973
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-butan-2-yl] carbonate
CID 170399506
(2S)-2-[[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoic acid
CID 166731669
2-ethylbutyl (2S)-2-[[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methoxymethylamino]butanoate
CID 170217659
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl pentan-3-yl carbonate
CID 169175035
2-methylpropyl N-(7-pentan-2-ylpyrrolo[2,1-f][1,2,4]triazin-4-yl)carbamate
CID 170400745
[(2R,3S,4R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-dihydroxyoxolan-2-yl]methyl 1-methylcyclobutane-1-carboxylate
CID 169174651
cyclohexyl (2S)-2-[[[(2R,3S,4R,5S)-2-cyano-3,4-dihydroxy-5-[4-(2-methylpropanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 167685573
(2R,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617638

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate (CID 169175082) is 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is CC(C)COC(=O)Nc1ncnn2c([C@@H]3O[C@](C#N)(CO)[C@@H](O)[C@H]3O)ccc12.
What is the InChIKey of 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
The InChIKey is ORMSONKIYHEYOY-AYMQEEERSA-N. The full InChI is InChI=1S/C17H21N5O6/c1-9(2)5-27-16(26)21-15-11-4-3-10(22(11)20-8-19-15)13-12(24)14(25)17(6-18,7-23)28-13/h3-4,8-9,12-14,23-25H,5,7H2,1-2H3,(H,19,20,21,26)/t12-,13-,14-,17+/m0/s1.
What are the key properties of 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate?
2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate has a molecular weight of 391.38 g/mol, XLogP of -0.02, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[7-[(2S,3R,4S,5R)-5-cyano-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate is sourced from PubChem (CID 169175082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).