chempirical

N6,N6-Dibenzoyl-3',5'-O-dibenzoyl-2'-deoxyadenosine

C38H29N5O7CAS 105791-57-9667.68 g/mol

Open in Covalent MOL file
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AmideEsterEther

Properties

Molecular formula
C38H29N5O7
Molar mass
667.68 g/mol
Exact mass
667.2067 Da
logP
5.68Crippen estimate
Polar surface area
142.8 Ų
H-bond donors / acceptors
0 / 10
Rotatable bonds
9
Stereocentres
S, R, Rin SMILES atom order

Identifiers

CAS number
105791-57-9
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N(C(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5)COC(=O)C6=CC=CC=C6)OC(=O)C7=CC=CC=C7
InChIKey
XPNVHNFLADRYCE-OJDZSJEKSA-N
InChI
InChI=1S/C38H29N5O7/c44-35(25-13-5-1-6-14-25)43(36(45)26-15-7-2-8-16-26)34-32-33(39-23-40-34)42(24-41-32)31-21-29(50-38(47)28-19-11-4-12-20-28)30(49-31)22-48-37(46)27-17-9-3-10-18-27/h1-20,23-24,29-31H,21-22H2/t29-,30+,31+/m0/s1

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Work with N6,N6-Dibenzoyl-3',5'-O-dibenzoyl-2'-deoxyadenosine

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

N-Benzoyl-2′-deoxyadenosine4546-72-940 % similar Glyceryl tribenzoate614-33-539 % similar 2-Deoxy-3,5-di-O-(p-chlorobenzoyl)-α-D-erythro-pentofuranosyl chloride21740-23-836 % similar 1,3,5-Tri-O-benzoyl-α-D-ribofuranose22224-41-536 % similar 2′-Fluoro-2′-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose97614-43-236 % similar 3′,5′-Di-O-benzoyl-2′-deoxy-2′,2′-difluorocytidine134790-39-936 % similar 1,2,3,5-Tetra-O-benzoyl-2-C-methyl-β-D-ribofuranose15397-15-636 % similar 3,5-Di-O-(4-methylbenzoyl)-2-deoxy-α-L-erythro-pentofuranosyl chloride141846-57-336 % similar

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

Elsewhere

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