CID 5273522

S-[2-[2-acetylsulfanylethoxy-[[(2r,3r,4r,5r)-5-(6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate

Structural Information

Molecular Formula
C21H31N4O10PS2
SMILES
CCOC1=NC=NC2=C1N=CN2[C@H]3[C@]([C@@H]([C@H](O3)COP(=O)(OCCSC(=O)C)OCCSC(=O)C)O)(C)O
InChI
InChI=1S/C21H31N4O10PS2/c1-5-31-19-16-18(22-11-23-19)25(12-24-16)20-21(4,29)17(28)15(35-20)10-34-36(30,32-6-8-37-13(2)26)33-7-9-38-14(3)27/h11-12,15,17,20,28-29H,5-10H2,1-4H3/t15-,17-,20-,21-/m1/s1
InChIKey
DJDREDIZOMDIGM-UAMLPYHUSA-N
Compound name
S-[2-[2-acetylsulfanylethoxy-[[(2R,3R,4R,5R)-5-(6-ethoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]oxyethyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

594.12195 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.12923 219.4
[M+Na]+ 617.11117 222.6
[M-H]- 593.11467 218.9
[M+NH4]+ 612.15577 222.0
[M+K]+ 633.08511 223.6
[M+H-H2O]+ 577.11921 212.4
[M+HCOO]- 639.12015 227.3
[M+CH3COO]- 653.13580 246.0
[M+Na-2H]- 615.09662 217.4
[M]+ 594.12140 233.9
[M]- 594.12250 233.9
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

No patent data available for this compound.