CID 453173

5'-thymidylic acid, 3'-azido-3'-deoxy-, diphenyl ester

Structural Information

Molecular Formula
C22H22N5O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OC3=CC=CC=C3)OC4=CC=CC=C4)N=[N+]=[N-]
InChI
InChI=1S/C22H22N5O7P/c1-15-13-27(22(29)24-21(15)28)20-12-18(25-26-23)19(32-20)14-31-35(30,33-16-8-4-2-5-9-16)34-17-10-6-3-7-11-17/h2-11,13,18-20H,12,14H2,1H3,(H,24,28,29)/t18-,19+,20+/m0/s1
InChIKey
NOLAGXCUVCYBGW-XUVXKRRUSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl diphenyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

499.12567 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.13295 209.6
[M+Na]+ 522.11489 212.2
[M-H]- 498.11839 220.8
[M+NH4]+ 517.15949 212.2
[M+K]+ 538.08883 205.7
[M+H-H2O]+ 482.12293 198.9
[M+HCOO]- 544.12387 237.3
[M+CH3COO]- 558.13952 237.4
[M+Na-2H]- 520.10034 215.2
[M]+ 499.12512 209.8
[M]- 499.12622 209.8
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.