N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxyadenosine

C₃₈H₃₅N₅O₆CAS 64325-78-6657.73 g/mol

Open in Covalent MOL file

Alcohol Ether

Properties

Molecular formula: C₃₈H₃₅N₅O₆
Molar mass: 657.73 g/mol
Exact mass: 657.2587 Da
logP: 6.14Crippen estimate
Polar surface area: 133.3 Å²
H-bond donors / acceptors: 2 / 9
Rotatable bonds: 11
Stereocentres: R, R, Sin SMILES atom order

Hazards

Warning

H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation100% of notifiers
H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, P501

Identifiers

CAS number

64325-78-6

SMILES

COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(N=C(O)c5ccccc5)ncnc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1

InChIKey

LPICNYATEWGYHI-WIHCDAFUSA-N

InChI

InChI=1S/C38H35N5O6/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8-12-26,28-15-19-30(47-2)20-16-28)48-22-32-31(44)21-33(49-32)43-24-41-34-35(39-23-40-36(34)43)42-37(45)25-9-5-3-6-10-25/h3-20,23-24,31-33,44H,21-22H2,1-2H3,(H,39,40,42,45)/t31-,32+,33+/m0/s1

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Names and synonyms

6 names

Adenosine, N-benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-
Adenosine, N-benzoyl-5′-O-[α,α-bis(p-methoxyphenyl)benzyl]-2′-deoxy-
5′-O-(Dimethoxytrityl)-N-benzoyldeoxyadenosine
N6-Benzoyl-5′-O-(dimethoxytrityl)deoxyadenosine
5′-O-(Dimethoxytrityl)-N6-benzoyl-2′-deoxyadenosine
N6-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxyadenosine

Work with N-Benzoyl-5′-O-[bis(4-methoxyphenyl)phenylmethyl]-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′-deoxyadenosine4546-72-967 % similar DA-CE phosphoramidite98796-53-366 % similar 5′-O-[Bis(4-methoxyphenyl)phenylmethyl]-2′-deoxy-N-(2-methyl-1-oxopropyl)guanosine68892-41-163 % similar N-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxycytidine67219-55-058 % similar 5'-DMT-Bz-rA81246-82-453 % similar 5′-O-(4,4′-Dimethoxytrityl)thymidine40615-39-252 % similar N6-Benzoyladenosine4546-55-849 % similar N-Benzoyl-2'-deoxyadenosine305808-19-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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