CID 486551

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

Structural Information

Molecular Formula
C21H35N6O7PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(NC(C)(C)C)OCCSC(=O)C(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C21H35N6O7PS/c1-13-11-27(19(30)23-17(13)28)16-10-14(24-26-22)15(34-16)12-33-35(31,25-21(5,6)7)32-8-9-36-18(29)20(2,3)4/h11,14-16H,8-10,12H2,1-7H3,(H,25,31)(H,23,28,30)/t14-,15+,16+,35?/m0/s1
InChIKey
GKCXAGLMNXLBRO-YQUAMGCVSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(tert-butylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.2026 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.20988 224.2
[M+Na]+ 569.19182 225.0
[M-H]- 545.19532 229.0
[M+NH4]+ 564.23642 241.5
[M+K]+ 585.16576 219.5
[M+H-H2O]+ 529.19986 217.7
[M+HCOO]- 591.20080 259.3
[M+CH3COO]- 605.21645 248.4
[M+Na-2H]- 567.17727 230.5
[M]+ 546.20205 227.5
[M]- 546.20315 227.5
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.