CID 135524657

(4-methylsulfanylphenyl) bis[[(2s,5r)-5-(6-oxo-1h-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl] phosphate

Structural Information

Molecular Formula
C27H25N8O8PS
SMILES
CSC1=CC=C(C=C1)OP(=O)(OC[C@@H]2C=C[C@@H](O2)N3C=NC4=C3N=CNC4=O)OC[C@@H]5C=C[C@@H](O5)N6C=NC7=C6N=CNC7=O
InChI
InChI=1S/C27H25N8O8PS/c1-45-19-6-2-16(3-7-19)43-44(38,39-10-17-4-8-20(41-17)34-14-32-22-24(34)28-12-30-26(22)36)40-11-18-5-9-21(42-18)35-15-33-23-25(35)29-13-31-27(23)37/h2-9,12-15,17-18,20-21H,10-11H2,1H3,(H,28,30,36)(H,29,31,37)/t17-,18-,20+,21+/m0/s1
InChIKey
ZMWJKPSTPUWLSU-FMWKFLBASA-N
Compound name
(4-methylsulfanylphenyl) bis[[(2S,5R)-5-(6-oxo-1H-purin-9-yl)-2,5-dihydrofuran-2-yl]methyl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.12537 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.13265 224.3
[M+Na]+ 675.11459 231.4
[M-H]- 651.11809 234.9
[M+NH4]+ 670.15919 220.2
[M+K]+ 691.08853 231.6
[M+H-H2O]+ 635.12263 216.3
[M+HCOO]- 697.12357 235.9
[M+CH3COO]- 711.13922 229.9
[M+Na-2H]- 673.10004 216.3
[M]+ 652.12482 233.4
[M]- 652.12592 233.4
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.