CID 477068

Azt-bisph(sate) phosphotriester

Structural Information

Molecular Formula
C28H30N5O9PS2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCSC(=O)C3=CC=CC=C3)OCCSC(=O)C4=CC=CC=C4)N=[N+]=[N-]
InChI
InChI=1S/C28H30N5O9PS2/c1-19-17-33(28(37)30-25(19)34)24-16-22(31-32-29)23(42-24)18-41-43(38,39-12-14-44-26(35)20-8-4-2-5-9-20)40-13-15-45-27(36)21-10-6-3-7-11-21/h2-11,17,22-24H,12-16,18H2,1H3,(H,30,34,37)/t22-,23+,24+/m0/s1
InChIKey
ZUZIZWSNKACNGC-RBZQAINGSA-N
Compound name
S-[2-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-benzoylsulfanylethoxy)phosphoryl]oxyethyl] benzenecarbothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.12225 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.12953 243.9
[M+Na]+ 698.11147 241.8
[M-H]- 674.11497 252.9
[M+NH4]+ 693.15607 239.6
[M+K]+ 714.08541 234.1
[M+H-H2O]+ 658.11951 233.8
[M+HCOO]- 720.12045 259.5
[M+CH3COO]- 734.13610 263.4
[M+Na-2H]- 696.09692 246.7
[M]+ 675.12170 246.6
[M]- 675.12280 246.6
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.