CID 16727865

9h-purine, 9-[5-o-[[(4,4-dimethyl-3-oxopentyl)oxy][2-[(2,2-dimethyl-1-oxopropyl)thio]ethoxy]phosphinyl]-2-c-methyl-b-d-ribofuranosyl]-6-[1-methyl-2-(methylsulfonyl)hydrazino]-

Structural Information

Molecular Formula
C27H45N6O11PS2
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N(C)NS(=O)(=O)C)COP(=O)(OCCC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O)O
InChI
InChI=1S/C27H45N6O11PS2/c1-25(2,3)18(34)10-11-41-45(38,42-12-13-46-24(36)26(4,5)6)43-14-17-20(35)27(7,37)23(44-17)33-16-30-19-21(28-15-29-22(19)33)32(8)31-47(9,39)40/h15-17,20,23,31,35,37H,10-14H2,1-9H3/t17-,20-,23-,27-,45?/m1/s1
InChIKey
ZHMZUGJYRRAWRT-QAZABROTSA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-[6-[methanesulfonamido(methyl)amino]purin-9-yl]-4-methyloxolan-2-yl]methoxy-(4,4-dimethyl-3-oxopentoxy)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.23254 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.23982 226.5
[M+Na]+ 747.22176 236.2
[M-H]- 723.22526 225.1
[M+NH4]+ 742.26636 229.5
[M+K]+ 763.19570 223.7
[M+H-H2O]+ 707.22980 212.3
[M+HCOO]- 769.23074 231.4
[M+CH3COO]- 783.24639 276.5
[M+Na-2H]- 745.20721 231.8
[M]+ 724.23199 243.6
[M]- 724.23309 243.6
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

No patent data available for this compound.