CID 465627

3'-azido-3'-deoxythymidine-5'-yl bis(4-propionyloxybenzyl)phosphate

Structural Information

Molecular Formula
C30H34N5O11P
SMILES
CCOC(=O)C1=CC=C(C=C1)COP(=O)(OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)N=[N+]=[N-])OCC4=CC=C(C=C4)C(=O)OCC
InChI
InChI=1S/C30H34N5O11P/c1-4-41-28(37)22-10-6-20(7-11-22)16-43-47(40,44-17-21-8-12-23(13-9-21)29(38)42-5-2)45-18-25-24(33-34-31)14-26(46-25)35-15-19(3)27(36)32-30(35)39/h6-13,15,24-26H,4-5,14,16-18H2,1-3H3,(H,32,36,39)/t24-,25+,26+/m0/s1
InChIKey
KKYXBTKLQNOVHY-JIMJEQGWSA-N
Compound name
ethyl 4-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-[(4-ethoxycarbonylphenyl)methoxy]phosphoryl]oxymethyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

671.1992 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.20648 248.7
[M+Na]+ 694.18842 247.1
[M-H]- 670.19192 259.3
[M+NH4]+ 689.23302 243.7
[M+K]+ 710.16236 243.6
[M+H-H2O]+ 654.19646 237.1
[M+HCOO]- 716.19740 272.1
[M+CH3COO]- 730.21305 270.2
[M+Na-2H]- 692.17387 250.4
[M]+ 671.19865 254.2
[M]- 671.19975 254.2
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.