CID 465632

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

Structural Information

Molecular Formula
C21H26N5O9P
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)N=[N+]=[N-]
InChI
InChI=1S/C21H26N5O9P/c1-12(2)34-20(28)15-6-4-14(5-7-15)10-32-36(30,31)33-11-17-16(24-25-22)8-18(35-17)26-9-13(3)19(27)23-21(26)29/h4-7,9,12,16-18H,8,10-11H2,1-3H3,(H,30,31)(H,23,27,29)/t16-,17+,18+/m0/s1
InChIKey
DFMXHUNOOWIWGU-RCCFBDPRSA-N
Compound name
propan-2-yl 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

523.1468 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.15408 213.7
[M+Na]+ 546.13602 215.4
[M-H]- 522.13952 221.0
[M+NH4]+ 541.18062 215.4
[M+K]+ 562.10996 210.9
[M+H-H2O]+ 506.14406 205.2
[M+HCOO]- 568.14500 238.0
[M+CH3COO]- 582.16065 241.7
[M+Na-2H]- 544.12147 216.6
[M]+ 523.14625 215.9
[M]- 523.14735 215.9
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.