CID 71749724

Carboxy-lamivudine

Structural Information

Molecular Formula
C8H9N3O4S
SMILES
C1[C@@H](O[C@@H](S1)C(=O)O)N2C=CC(=NC2=O)N
InChI
InChI=1S/C8H9N3O4S/c9-4-1-2-11(8(14)10-4)5-3-16-7(15-5)6(12)13/h1-2,5,7H,3H2,(H,12,13)(H2,9,10,14)/t5-,7+/m1/s1
InChIKey
PIIRVEZNDVLYQA-VDTYLAMSSA-N
Compound name
(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

243.03137 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.038646 149.3
[M+Na]+ 266.020588 158.0
[M-H]- 242.024094 153.1
[M+NH4]+ 261.065193 163.8
[M+K]+ 281.994528 156.0
[M+H-H2O]+ 226.028630 142.4
[M+HCOO]- 288.029571 164.1
[M+CH3COO]- 302.045221 187.1
[M+Na-2H]- 264.006036 149.7
[M]+ 243.03082142 149.4
[M]- 243.03191858 149.4
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.