CID 5274223

Bis[[(2s,5r)-5-(6-aminopurin-9-yl)tetrahydrofuran-2-yl]methyl] (4-methylsulfonylphenyl) phosphate

Structural Information

Molecular Formula
C27H31N10O8PS
SMILES
CS(=O)(=O)C1=CC=C(C=C1)OP(=O)(OC[C@@H]2CC[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OC[C@@H]5CC[C@@H](O5)N6C=NC7=C(N=CN=C76)N
InChI
InChI=1S/C27H31N10O8PS/c1-47(39,40)19-6-2-16(3-7-19)45-46(38,41-10-17-4-8-20(43-17)36-14-34-22-24(28)30-12-32-26(22)36)42-11-18-5-9-21(44-18)37-15-35-23-25(29)31-13-33-27(23)37/h2-3,6-7,12-15,17-18,20-21H,4-5,8-11H2,1H3,(H2,28,30,32)(H2,29,31,33)/t17-,18-,20+,21+/m0/s1
InChIKey
ZTMZVLACJSLGHW-FMWKFLBASA-N
Compound name
bis[[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl] (4-methylsulfonylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.17847 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.18575 222.7
[M+Na]+ 709.16769 232.2
[M-H]- 685.17119 214.9
[M+NH4]+ 704.21229 224.2
[M+K]+ 725.14163 228.8
[M+H-H2O]+ 669.17573 207.1
[M+HCOO]- 731.17667 225.9
[M+CH3COO]- 745.19232 229.8
[M+Na-2H]- 707.15314 209.0
[M]+ 686.17792 237.7
[M]- 686.17902 237.7
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.