CID 465633

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

Structural Information

Molecular Formula
C22H28N5O9P
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(C)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C22H28N5O9P/c1-13-10-27(21(30)24-19(13)28)18-9-16(25-26-23)17(35-18)12-34-37(31,32)33-11-14-5-7-15(8-6-14)20(29)36-22(2,3)4/h5-8,10,16-18H,9,11-12H2,1-4H3,(H,31,32)(H,24,28,30)/t16-,17+,18+/m0/s1
InChIKey
BKOMFVWYAFMODR-RCCFBDPRSA-N
Compound name
tert-butyl 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

537.1625 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 538.16978 218.9
[M+Na]+ 560.15172 220.7
[M-H]- 536.15522 226.3
[M+NH4]+ 555.19632 220.3
[M+K]+ 576.12566 216.3
[M+H-H2O]+ 520.15976 210.9
[M+HCOO]- 582.16070 242.2
[M+CH3COO]- 596.17635 243.4
[M+Na-2H]- 558.13717 224.6
[M]+ 537.16195 221.3
[M]- 537.16305 221.3
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.