CID 16727864

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-methylhydrazino)-

Structural Information

Molecular Formula
C26H43N6O9PS
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N(C)N)COP(=O)(OCCC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)O)O
InChI
InChI=1S/C26H43N6O9PS/c1-24(2,3)17(33)9-10-38-42(37,39-11-12-43-23(35)25(4,5)6)40-13-16-19(34)26(7,36)22(41-16)32-15-30-18-20(31(8)27)28-14-29-21(18)32/h14-16,19,22,34,36H,9-13,27H2,1-8H3/t16-,19-,22-,26-,42?/m1/s1
InChIKey
BNBMOWDXAAENNW-PVPPLJBDSA-N
Compound name
S-[2-[[(2R,3R,4R,5R)-5-[6-[amino(methyl)amino]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

646.255 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.26228 243.4
[M+Na]+ 669.24422 243.3
[M-H]- 645.24772 244.2
[M+NH4]+ 664.28882 243.4
[M+K]+ 685.21816 247.2
[M+H-H2O]+ 629.25226 236.1
[M+HCOO]- 691.25320 252.3
[M+CH3COO]- 705.26885 267.9
[M+Na-2H]- 667.22967 231.2
[M]+ 646.25445 240.8
[M]- 646.25555 240.8
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.