CID 3008205

Azt-p-3tc

Structural Information

Molecular Formula
C18H23N8O9PS
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC[C@@H]3O[C@@H](CS3)N4C=CC(=NC4=O)N)N=[N+]=[N-]
InChI
InChI=1S/C18H23N8O9PS/c1-9-5-26(18(29)22-16(9)27)13-4-10(23-24-20)11(34-13)6-32-36(30,31)33-7-15-35-14(8-37-15)25-3-2-12(19)21-17(25)28/h2-3,5,10-11,13-15H,4,6-8H2,1H3,(H,30,31)(H2,19,21,28)(H,22,27,29)/t10-,11+,13+,14-,15+/m0/s1
InChIKey
JTHYVOCZINWEBM-RFBJSHEKSA-N
Compound name
[(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl [(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

558.1046 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.11188 214.9
[M+Na]+ 581.09382 216.8
[M-H]- 557.09732 223.9
[M+NH4]+ 576.13842 212.9
[M+K]+ 597.06776 211.4
[M+H-H2O]+ 541.10186 207.2
[M+HCOO]- 603.10280 233.6
[M+CH3COO]- 617.11845 246.5
[M+Na-2H]- 579.07927 236.4
[M]+ 558.10405 246.3
[M]- 558.10515 246.3
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.