CID 491800

2-(4-acetylamino-phenylacyl)-thio-1, n6-etheno-2'-deoxyadenosine 5'-triphosphate

Structural Information

Molecular Formula
C22H25N6O14P3S
SMILES
CC(=O)NC1=CC=C(C=C1)C(=O)CSC2=NC3=C(C4=NC=CN42)N=CN3[C@H]5C[C@@H]([C@H](O5)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C22H25N6O14P3S/c1-12(29)25-14-4-2-13(3-5-14)16(31)10-46-22-26-21-19(20-23-6-7-27(20)22)24-11-28(21)18-8-15(30)17(40-18)9-39-44(35,36)42-45(37,38)41-43(32,33)34/h2-7,11,15,17-18,30H,8-10H2,1H3,(H,25,29)(H,35,36)(H,37,38)(H2,32,33,34)/t15-,17+,18+/m0/s1
InChIKey
ZOKLNRUTHPFGNF-CGTJXYLNSA-N
Compound name
[[(2R,3S,5R)-5-[5-[2-(4-acetamidophenyl)-2-oxoethyl]sulfanylimidazo[2,1-f]purin-3-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

722.03625 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.04353 231.4
[M+Na]+ 745.02547 240.6
[M-H]- 721.02897 229.5
[M+NH4]+ 740.07007 233.5
[M+K]+ 760.99941 234.5
[M+H-H2O]+ 705.03351 215.9
[M+HCOO]- 767.03445 235.3
[M+CH3COO]- 781.05010 239.1
[M+Na-2H]- 743.01092 220.4
[M]+ 722.03570 236.7
[M]- 722.03680 236.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.