CID 465803

3'-azido-3'-deoxythymidine 5'-[2-(1-naphthyloxy)ethyl phosphate

Structural Information

Molecular Formula
C22H24N5O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OCCOC3=CC=CC4=CC=CC=C43)N=[N+]=[N-]
InChI
InChI=1S/C22H24N5O8P/c1-14-12-27(22(29)24-21(14)28)20-11-17(25-26-23)19(35-20)13-34-36(30,31)33-10-9-32-18-8-4-6-15-5-2-3-7-16(15)18/h2-8,12,17,19-20H,9-11,13H2,1H3,(H,30,31)(H,24,28,29)/t17-,19+,20+/m0/s1
InChIKey
QLXQDDLMOWOBBG-DFQSSKMNSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-naphthalen-1-yloxyethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

517.1362 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.14348 212.8
[M+Na]+ 540.12542 215.4
[M-H]- 516.12892 220.5
[M+NH4]+ 535.17002 215.4
[M+K]+ 556.09936 209.1
[M+H-H2O]+ 500.13346 203.3
[M+HCOO]- 562.13440 237.5
[M+CH3COO]- 576.15005 240.5
[M+Na-2H]- 538.11087 219.1
[M]+ 517.13565 214.4
[M]- 517.13675 214.4
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.