CID 13009021

(1r,3r,4r,7s)-3-(6-benzamido-9h-purin-9-yl)-1-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-2,5-dioxabicyclo[2.2.1]heptan-7-yl (2-cyanoethyl) diisopropylphosphoramidite

Structural Information

Molecular Formula
C48H52N7O8P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1[C@@H]2[C@@H](O[C@]1(CO2)COC(C3=CC=CC=C3)(C4=CC=C(C=C4)OC)C5=CC=C(C=C5)OC)N6C=NC7=C(N=CN=C76)NC(=O)C8=CC=CC=C8
InChI
InChI=1S/C48H52N7O8P/c1-32(2)55(33(3)4)64(61-27-13-26-49)63-42-41-46(54-31-52-40-43(50-30-51-44(40)54)53-45(56)34-14-9-7-10-15-34)62-47(42,28-59-41)29-60-48(35-16-11-8-12-17-35,36-18-22-38(57-5)23-19-36)37-20-24-39(58-6)25-21-37/h7-12,14-25,30-33,41-42,46H,13,27-29H2,1-6H3,(H,50,51,53,56)/t41-,42+,46-,47-,64?/m1/s1
InChIKey
HPIDKMAOZZZGOP-LIUGLABVSA-N
Compound name
N-[9-[(1R,3R,4R,7S)-1-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-7-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

885.3615 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 886.36878 293.6
[M+Na]+ 908.35072 297.3
[M+NH4]+ 903.39532 296.1
[M+K]+ 924.32466 296.5
[M-H]- 884.35422 292.1
[M+Na-2H]- 906.33617 297.5
[M]+ 885.36095 295.1
[M]- 885.36205 295.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe