CID 5274221

Bis[[(2s,5r)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] (4-methylsulfonylphenyl) phosphate

Structural Information

Molecular Formula
C25H27N6O10PS
SMILES
CS(=O)(=O)C1=CC=C(C=C1)OP(=O)(OC[C@@H]2C=C[C@@H](O2)N3C=CC(=NC3=O)N)OC[C@@H]4C=C[C@@H](O4)N5C=CC(=NC5=O)N
InChI
InChI=1S/C25H27N6O10PS/c1-43(35,36)19-6-2-16(3-7-19)41-42(34,37-14-17-4-8-22(39-17)30-12-10-20(26)28-24(30)32)38-15-18-5-9-23(40-18)31-13-11-21(27)29-25(31)33/h2-13,17-18,22-23H,14-15H2,1H3,(H2,26,28,32)(H2,27,29,33)/t17-,18-,22+,23+/m0/s1
InChIKey
HODQTQVFMFAQGR-ZRGHVXQMSA-N
Compound name
bis[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] (4-methylsulfonylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.1247 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.13198 232.4
[M+Na]+ 657.11392 236.1
[M-H]- 633.11742 244.3
[M+NH4]+ 652.15852 227.5
[M+K]+ 673.08786 237.4
[M+H-H2O]+ 617.12196 220.3
[M+HCOO]- 679.12290 248.6
[M+CH3COO]- 693.13855 263.2
[M+Na-2H]- 655.09937 234.5
[M]+ 634.12415 238.7
[M]- 634.12525 238.7
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.