CID 16727863

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-[2-(methylsulfonyl)hydrazino]-

Structural Information

Molecular Formula
C26H43N6O11PS2
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NNS(=O)(=O)C)COP(=O)(OCCC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O)O
InChI
InChI=1S/C26H43N6O11PS2/c1-24(2,3)17(33)9-10-40-44(37,41-11-12-45-23(35)25(4,5)6)42-13-16-19(34)26(7,36)22(43-16)32-15-29-18-20(27-14-28-21(18)32)30-31-46(8,38)39/h14-16,19,22,31,34,36H,9-13H2,1-8H3,(H,27,28,30)/t16-,19-,22-,26-,44?/m1/s1
InChIKey
RQQKCWYQAHADOM-ADQOWDOCSA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-3,4-dihydroxy-4-methyl-5-[6-(2-methylsulfonylhydrazinyl)purin-9-yl]oxolan-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

710.21686 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.22414 227.6
[M+Na]+ 733.20608 237.2
[M-H]- 709.20958 225.2
[M+NH4]+ 728.25068 230.2
[M+K]+ 749.18002 225.7
[M+H-H2O]+ 693.21412 213.4
[M+HCOO]- 755.21506 232.1
[M+CH3COO]- 769.23071 271.6
[M+Na-2H]- 731.19153 231.3
[M]+ 710.21631 242.1
[M]- 710.21741 242.1
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.