CID 486553

1-[4-(azadiazomvinyl)-5-({[2-(2,2-dimethylpropanoylthio)ethoxy]morpholin-4-ylcarbonyloxy}methyl)oxolan-2-yl]-5-methyl-1,3-dihydropyrimidine-2,4-dione

Structural Information

Molecular Formula
C21H33N6O8PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N3CCOCC3)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C21H33N6O8PS/c1-14-12-27(20(30)23-18(14)28)17-11-15(24-25-22)16(35-17)13-34-36(31,26-5-7-32-8-6-26)33-9-10-37-19(29)21(2,3)4/h12,15-17H,5-11,13H2,1-4H3,(H,23,28,30)/t15-,16+,17+,36?/m0/s1
InChIKey
OZGSJJFVTCLSNJ-CNYAQKSWSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-morpholin-4-ylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

560.1818 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.18908 225.2
[M+Na]+ 583.17102 224.6
[M-H]- 559.17452 231.6
[M+NH4]+ 578.21562 224.0
[M+K]+ 599.14496 219.9
[M+H-H2O]+ 543.17906 217.3
[M+HCOO]- 605.18000 240.0
[M+CH3COO]- 619.19565 247.0
[M+Na-2H]- 581.15647 228.9
[M]+ 560.18125 225.4
[M]- 560.18235 225.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.