CID 16727866

9h-purin-2-amine, 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-[2-(methylsulfonyl)hydrazino]-

Structural Information

Molecular Formula
C26H44N7O11PS2
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=C(N=C32)N)NNS(=O)(=O)C)COP(=O)(OCCC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O)O
InChI
InChI=1S/C26H44N7O11PS2/c1-24(2,3)16(34)9-10-41-45(38,42-11-12-46-22(36)25(4,5)6)43-13-15-18(35)26(7,37)21(44-15)33-14-28-17-19(31-32-47(8,39)40)29-23(27)30-20(17)33/h14-15,18,21,32,35,37H,9-13H2,1-8H3,(H3,27,29,30,31)/t15-,18-,21-,26-,45?/m1/s1
InChIKey
VLGAQOJIMRFSOD-BFWMLBILSA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-5-[2-amino-6-(2-methylsulfonylhydrazinyl)purin-9-yl]-3,4-dihydroxy-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

725.2278 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.23508 235.0
[M+Na]+ 748.21702 244.3
[M-H]- 724.22052 232.5
[M+NH4]+ 743.26162 237.7
[M+K]+ 764.19096 234.2
[M+H-H2O]+ 708.22506 220.8
[M+HCOO]- 770.22600 239.3
[M+CH3COO]- 784.24165 278.2
[M+Na-2H]- 746.20247 240.8
[M]+ 725.22725 251.3
[M]- 725.22835 251.3
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.