CID 465630

3'-azido-3'-deoxythymidine-5'-yl 4-acetoxybenzyl phosphate

Structural Information

Molecular Formula
C19H22N5O9P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OCC3=CC=C(C=C3)C(=O)OC)N=[N+]=[N-]
InChI
InChI=1S/C19H22N5O9P/c1-11-8-24(19(27)21-17(11)25)16-7-14(22-23-20)15(33-16)10-32-34(28,29)31-9-12-3-5-13(6-4-12)18(26)30-2/h3-6,8,14-16H,7,9-10H2,1-2H3,(H,28,29)(H,21,25,27)/t14-,15+,16+/m0/s1
InChIKey
DZNDEQWXYLKNKW-ARFHVFGLSA-N
Compound name
methyl 4-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.1155 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.12278 205.3
[M+Na]+ 518.10472 208.2
[M-H]- 494.10822 212.8
[M+NH4]+ 513.14932 208.2
[M+K]+ 534.07866 203.4
[M+H-H2O]+ 478.11276 196.8
[M+HCOO]- 540.11370 231.2
[M+CH3COO]- 554.12935 235.1
[M+Na-2H]- 516.09017 210.0
[M]+ 495.11495 207.4
[M]- 495.11605 207.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.