CID 465801

3'-azido-3'-deoxythymidine 5'-[2-(phenyloxy)ethyl phosphate]

Structural Information

Molecular Formula
C18H22N5O8P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OCCOC3=CC=CC=C3)N=[N+]=[N-]
InChI
InChI=1S/C18H22N5O8P/c1-12-10-23(18(25)20-17(12)24)16-9-14(21-22-19)15(31-16)11-30-32(26,27)29-8-7-28-13-5-3-2-4-6-13/h2-6,10,14-16H,7-9,11H2,1H3,(H,26,27)(H,20,24,25)/t14-,15+,16+/m0/s1
InChIKey
DWTRSJPTHPXZJK-ARFHVFGLSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-phenoxyethyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.1206 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.12788 199.5
[M+Na]+ 490.10982 202.5
[M-H]- 466.11332 206.6
[M+NH4]+ 485.15442 203.5
[M+K]+ 506.08376 196.8
[M+H-H2O]+ 450.11786 190.7
[M+HCOO]- 512.11880 226.5
[M+CH3COO]- 526.13445 229.3
[M+Na-2H]- 488.09527 205.6
[M]+ 467.12005 201.0
[M]- 467.12115 201.0
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.