CID 486556

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

Structural Information

Molecular Formula
C25H43N6O7PS
SMILES
CCCCN(CCCC)P(=O)(OCCSC(=O)C(C)(C)C)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C25H43N6O7PS/c1-7-9-11-30(12-10-8-2)39(35,36-13-14-40-23(33)25(4,5)6)37-17-20-19(28-29-26)15-21(38-20)31-16-18(3)22(32)27-24(31)34/h16,19-21H,7-15,17H2,1-6H3,(H,27,32,34)/t19-,20+,21+,39?/m0/s1
InChIKey
KXXLSIUXTURLJZ-DCGDVLQRSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(dibutylamino)phosphoryl]oxyethyl] 2,2-dimethylpropanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.26514 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.27242 250.8
[M+Na]+ 625.25436 267.9
[M-H]- 601.25786 259.0
[M+NH4]+ 620.29896 264.0
[M+K]+ 641.22830 257.8
[M+H-H2O]+ 585.26240 233.4
[M+HCOO]- 647.26334 276.4
[M+CH3COO]- 661.27899 263.3
[M+Na-2H]- 623.23981 238.1
[M]+ 602.26459 246.0
[M]- 602.26569 246.0
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.