chempirical

Remdesivir N-2

C15H17N5O4CAS 1191237-80-5331.33 g/mol

Open in Covalent MOL file
OOONNNNH2NHO
AcetalAlcoholEtherNitrilePrimary amine

Properties

Molecular formula
C15H17N5O4
Molar mass
331.33 g/mol
Exact mass
331.1281 Da
logP
-0.06Crippen estimate
Polar surface area
127.9 Ų
H-bond donors / acceptors
2 / 8
Rotatable bonds
2
Stereocentres
R, R, R, Rin SMILES atom order

Identifiers

CAS number
1191237-80-5
SMILES
CC1(O[C@@H]2[C@H](O[C@@]([C@@H]2O1)(C#N)C3=CC=C4N3N=CN=C4N)CO)C
InChIKey
IJCOKJGMVJGKBB-CGEWXTDFSA-N
InChI
InChI=1S/C15H17N5O4/c1-14(2)23-11-9(5-21)22-15(6-16,12(11)24-14)10-4-3-8-13(17)18-7-19-20(8)10/h3-4,7,9,11-12,21H,5H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15+/m1/s1

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Names and synonyms

1 names
  • (3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile

Work with Remdesivir N-2

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

Gs-4415241191237-69-066 % similar 2′,3′-O-Isopropylideneadenosine362-75-439 % similar Remdesivir1809249-37-339 % similar 7-Bromopyrrolo[2,1-F][1,2,4]triazin-4-amine937046-98-532 % similar 2′,3′-O-(1-Methylethylidene)inosine2140-11-630 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook