CID 465631

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

Structural Information

Molecular Formula
C20H24N5O9P
SMILES
CCOC(=O)C1=CC=C(C=C1)COP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-]
InChI
InChI=1S/C20H24N5O9P/c1-3-31-19(27)14-6-4-13(5-7-14)10-32-35(29,30)33-11-16-15(23-24-21)8-17(34-16)25-9-12(2)18(26)22-20(25)28/h4-7,9,15-17H,3,8,10-11H2,1-2H3,(H,29,30)(H,22,26,28)/t15-,16+,17+/m0/s1
InChIKey
GJUYWINZPHNSTN-GVDBMIGSSA-N
Compound name
ethyl 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

509.13116 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.13844 209.9
[M+Na]+ 532.12038 212.3
[M-H]- 508.12388 217.2
[M+NH4]+ 527.16498 212.1
[M+K]+ 548.09432 207.3
[M+H-H2O]+ 492.12842 201.2
[M+HCOO]- 554.12936 235.4
[M+CH3COO]- 568.14501 238.1
[M+Na-2H]- 530.10583 214.1
[M]+ 509.13061 212.2
[M]- 509.13171 212.2
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.