CID 486550

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

Structural Information

Molecular Formula
C20H33N6O7PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC(C)C)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C20H33N6O7PS/c1-12(2)24-34(30,31-7-8-35-18(28)20(4,5)6)32-11-15-14(23-25-21)9-16(33-15)26-10-13(3)17(27)22-19(26)29/h10,12,14-16H,7-9,11H2,1-6H3,(H,24,30)(H,22,27,29)/t14-,15+,16+,34?/m0/s1
InChIKey
XSBXRBZSJOXDCO-MGWFWUSASA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(propan-2-ylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

532.1869 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.19418 219.2
[M+Na]+ 555.17612 219.8
[M-H]- 531.17962 223.9
[M+NH4]+ 550.22072 242.1
[M+K]+ 571.15006 214.3
[M+H-H2O]+ 515.18416 212.2
[M+HCOO]- 577.18510 257.0
[M+CH3COO]- 591.20075 246.7
[M+Na-2H]- 553.16157 222.7
[M]+ 532.18635 222.3
[M]- 532.18745 222.3
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.