chempirical

((3Ar,4R,6R,6ar)-6-((E)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)-2,2-dimethyltetrahydrofuro[3,4-D][1,3]dioxol-4-yl)methyl isobutyrate

C16H23N3O7CAS 2346620-55-9369.37 g/mol

Open in Covalent MOL file
OOONNONHOHOO
AcetalEsterEtherSecondary amine

Properties

Molecular formula
C16H23N3O7
Molar mass
369.37 g/mol
Exact mass
369.1536 Da
logP
0.66Crippen estimate
Polar surface area
121.1 Ų
H-bond donors / acceptors
2 / 9
Rotatable bonds
5
Stereocentres
R, R, R, Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
2346620-55-9
SMILES
CC(C)C(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=CC(=NC3=O)NO)OC(O2)(C)C
InChIKey
MNKXNZQOZRWRKB-OJAKKHQRSA-N
InChI
InChI=1S/C16H23N3O7/c1-8(2)14(20)23-7-9-11-12(26-16(3,4)25-11)13(24-9)19-6-5-10(18-22)17-15(19)21/h5-6,8-9,11-13,22H,7H2,1-4H3,(H,17,18,21)/t9-,11-,12-,13-/m1/s1

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Names and synonyms

1 names
  • ((3aR,4R,6R,6aR)-6-((4Z)-4-(Hydroxyimino)-2-oxo-3,4-dihydropyrimidin1(2H)-yl)-2,2-dimethyltetrahydro-2H-furo(3,4-d)(1,3)dioxol-4-yl)methyl2methylpropanoate

Work with ((3Ar,4R,6R,6ar)-6-((E)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)-2,2-dimethyltetrahydrofuro[3,4-D][1,3]dioxol-4-yl)methyl isobutyrate

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

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

Elsewhere

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