chempirical

Remdesivir impurity2

C33H31N5O4CAS 1355357-49-1561.64 g/mol

Open in Covalent MOL file
OONNNNH2NOO
EtherNitrilePrimary amine

Properties

Molecular formula
C33H31N5O4
Molar mass
561.64 g/mol
Exact mass
561.2376 Da
logP
4.82Crippen estimate
Polar surface area
116.9 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
11
Stereocentres
R, R, R, Rin SMILES atom order

Identifiers

CAS number
1355357-49-1
SMILES
C1=CC=C(C=C1)COC[C@@H]2[C@H]([C@H]([C@](O2)(C#N)C3=CC=C4N3N=CN=C4N)OCC5=CC=CC=C5)OCC6=CC=CC=C6
InChIKey
PJXBLWLWNWGFJO-TXLSGFARSA-N
InChI
InChI=1S/C33H31N5O4/c34-22-33(29-17-16-27-32(35)36-23-37-38(27)29)31(41-20-26-14-8-3-9-15-26)30(40-19-25-12-6-2-7-13-25)28(42-33)21-39-18-24-10-4-1-5-11-24/h1-17,23,28,30-31H,18-21H2,(H2,35,36,37)/t28-,30-,31-,33+/m1/s1

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Names and synonyms

1 names
  • (2R,3R,4R,5R)-2-(4-Aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbonitrile

Work with Remdesivir impurity2

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Remdesivir1809249-37-340 % similar 2,3,4,6-Tetrakis-O-(phenylmethyl)-D-glucopyranose4132-28-936 % similar 2,3,4,6-Tetrakis-O-(phenylmethyl)-D-galactopyranose6386-24-936 % similar 2,3,4,6-Tetrakis-O-(phenylmethyl)-α-D-glucopyranose6564-72-336 % similar 1,2-O-(1-Methylethylidene)-3,5,6-tris-O-(phenylmethyl)-α-D-glucofuranose53928-30-635 % similar Methyl 2,3,4,6-tetra-O-benzyl-α-D-galactopyranoside53008-63-233 % similar (1S,2R,3S,5R)-3-(Phenylmethoxy)-2-[(phenylmethoxy)methyl]-6-oxabicyclo[3.1.0]hexane110567-22-133 % similar 2,3,4,6-Tetra-O-benzyl-D-glucono-1,5-lactone13096-62-332 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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