CID 5274662

Chembl369784

Structural Information

Molecular Formula
C24H40N3O10PS2
SMILES
CC(C)(C)C(=O)SCCOP(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)OC)O
InChI
InChI=1S/C24H40N3O10PS2/c1-23(2,3)20(29)39-12-10-34-38(32,35-11-13-40-21(30)24(4,5)6)36-14-15-17(28)18(33-7)19(37-15)27-9-8-16(25)26-22(27)31/h8-9,15,17-19,28H,10-14H2,1-7H3,(H2,25,26,31)/t15-,17-,18-,19-/m1/s1
InChIKey
GPCLKTKXWFQGPV-NXWXRZEISA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-[2-(2,2-dimethylpropanoylsulfanyl)ethoxy]phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

625.1893 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.19658 237.1
[M+Na]+ 648.17852 236.2
[M-H]- 624.18202 237.1
[M+NH4]+ 643.22312 237.3
[M+K]+ 664.15246 236.7
[M+H-H2O]+ 608.18656 227.6
[M+HCOO]- 670.18750 249.7
[M+CH3COO]- 684.20315 258.3
[M+Na-2H]- 646.16397 234.9
[M]+ 625.18875 247.9
[M]- 625.18985 247.9
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

patents stripe