CID 5274218

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

Structural Information

Molecular Formula
C27H29N4O12PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COP(=O)(OC[C@@H]3C=C[C@@H](O3)N4C=C(C(=O)NC4=O)C)OC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C27H29N4O12PS/c1-16-12-30(26(34)28-24(16)32)22-10-6-19(41-22)14-39-44(36,43-18-4-8-21(9-5-18)45(3,37)38)40-15-20-7-11-23(42-20)31-13-17(2)25(33)29-27(31)35/h4-13,19-20,22-23H,14-15H2,1-3H3,(H,28,32,34)(H,29,33,35)/t19-,20-,22+,23+/m0/s1
InChIKey
ZYAGEJHJZCEBGN-JFJDKTSWSA-N
Compound name
bis[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-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

664.124 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.13128 239.3
[M+Na]+ 687.11322 243.9
[M-H]- 663.11672 250.0
[M+NH4]+ 682.15782 233.1
[M+K]+ 703.08716 245.1
[M+H-H2O]+ 647.12126 228.3
[M+HCOO]- 709.12220 251.6
[M+CH3COO]- 723.13785 261.7
[M+Na-2H]- 685.09867 226.6
[M]+ 664.12345 248.0
[M]- 664.12455 248.0
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.