CID 486555

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

Structural Information

Molecular Formula
C21H35N6O7PS
SMILES
CCCCNP(=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/C21H35N6O7PS/c1-6-7-8-23-35(31,32-9-10-36-19(29)21(3,4)5)33-13-16-15(25-26-22)11-17(34-16)27-12-14(2)18(28)24-20(27)30/h12,15-17H,6-11,13H2,1-5H3,(H,23,31)(H,24,28,30)/t15-,16+,17+,35?/m0/s1
InChIKey
TULPPBHRQNUIPD-QKTSUITISA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(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

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.20988 224.2
[M+Na]+ 569.19182 224.7
[M-H]- 545.19532 228.6
[M+NH4]+ 564.23642 246.0
[M+K]+ 585.16576 218.4
[M+H-H2O]+ 529.19986 216.7
[M+HCOO]- 591.20080 264.5
[M+CH3COO]- 605.21645 249.0
[M+Na-2H]- 567.17727 228.1
[M]+ 546.20205 228.2
[M]- 546.20315 228.2
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.