CID 3000254

3'-azido-3'-deoxy-4-thiothymidine

Structural Information

Molecular Formula
C10H13N5O3S
SMILES
CC1=CN(C(=O)NC1=S)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C10H13N5O3S/c1-5-3-15(10(17)12-9(5)19)8-2-6(13-14-11)7(4-16)18-8/h3,6-8,16H,2,4H2,1H3,(H,12,17,19)/t6-,7+,8+/m0/s1
InChIKey
LQGXMSIIZGFDND-XLPZGREQSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

283.0739 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08118 160.9
[M+Na]+ 306.06312 169.2
[M-H]- 282.06662 166.6
[M+NH4]+ 301.10772 174.1
[M+K]+ 322.03706 160.2
[M+H-H2O]+ 266.07116 157.4
[M+HCOO]- 328.07210 180.3
[M+CH3COO]- 342.08775 195.0
[M+Na-2H]- 304.04857 165.1
[M]+ 283.07335 158.3
[M]- 283.07445 158.3
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

patents stripe