CID 5274220

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

Structural Information

Molecular Formula
C27H29N4O10PS
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)SC
InChI
InChI=1S/C27H29N4O10PS/c1-16-12-30(26(34)28-24(16)32)22-10-6-19(39-22)14-37-42(36,41-18-4-8-21(43-3)9-5-18)38-15-20-7-11-23(40-20)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
DXSIQCMYAHZJCY-JFJDKTSWSA-N
Compound name
bis[[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl] (4-methylsulfanylphenyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.1342 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.14148 237.4
[M+Na]+ 655.12342 242.9
[M-H]- 631.12692 247.9
[M+NH4]+ 650.16802 232.9
[M+K]+ 671.09736 242.2
[M+H-H2O]+ 615.13146 225.6
[M+HCOO]- 677.13240 250.8
[M+CH3COO]- 691.14805 257.2
[M+Na-2H]- 653.10887 230.0
[M]+ 632.13365 245.6
[M]- 632.13475 245.6
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.