chempirical

(2R,3R,4R,5S)-5-(4-Benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-fluoro-4-methyltetrahydrofuran-3-yl benzoate

C31H26FN3O7CAS 874638-94-5571.56 g/mol

Open in Covalent MOL file
ONNONHOOOOOF
Alkyl halideAmideEsterEther

Properties

Molecular formula
C31H26FN3O7
Molar mass
571.56 g/mol
Exact mass
571.1755 Da
logP
4.20Crippen estimate
Polar surface area
125.8 Ų
H-bond donors / acceptors
1 / 8
Rotatable bonds
8
Stereocentres
R, R, R, Sin 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
874638-94-5
SMILES
C[C@]1([C@@H]([C@H](O[C@@H]1N2C=CC(=NC2=O)NC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4)OC(=O)C5=CC=CC=C5)F
InChIKey
MXEQSUUFNWPUJH-WTTKOAORSA-N
InChI
InChI=1S/C31H26FN3O7/c1-31(32)25(42-28(38)22-15-9-4-10-16-22)23(19-40-27(37)21-13-7-3-8-14-21)41-29(31)35-18-17-24(34-30(35)39)33-26(36)20-11-5-2-6-12-20/h2-18,23,25,29H,19H2,1H3,(H,33,34,36,39)/t23-,25-,29+,31-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with (2R,3R,4R,5S)-5-(4-Benzamido-2-oxopyrimidin-1(2H)-yl)-2-((benzoyloxy)methyl)-4-fluoro-4-methyltetrahydrofuran-3-yl benzoate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Cytidine, N-benzoyl-2′-deoxy-2′-fluoro-2′-methyl-, 3′,5′-dibenzoate, (2′R)-817204-32-3

Similar compounds

Cytidine, N-benzoyl-2^-deoxy-2^-methylene-,3^,5^-dibenzoate(9ci)863329-63-961 % similar 3′,5′-Di-O-benzoyl-2′-deoxy-2′,2′-difluorocytidine134790-39-949 % similar N4-Benzoyl-2'-O-methylcytidine52571-45-649 % similar 3,5-Di-O-benzoyl-2-deoxy-2,2-difluoro-beta-L-erythro-pentofuranose153012-08-943 % similar (2R)-2-Deoxy-2-fluoro-2-methyl-D-erythro-pentonic acid γ-lactone 3,5-dibenzoate874638-80-943 % similar 1,2,3,5-Tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose15397-15-643 % similar 2-Deoxy-2,2-difluoro-D-erythro-pentofuranose-3,5-dibenzoate-1-methanesulfonate122111-11-942 % similar α-D-Erythro-Pentofuranose, 2-deoxy-2,2-difluoro-, 3,5-dibenzoate 1-methanesulfonate134877-42-242 % similar

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

Elsewhere

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