CID 451847

3'-azido-3'-deoxy-6-azathymidine

Structural Information

Molecular Formula
C9H12N6O4
SMILES
CC1=NN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C9H12N6O4/c1-4-8(17)11-9(18)15(13-4)7-2-5(12-14-10)6(3-16)19-7/h5-7,16H,2-3H2,1H3,(H,11,17,18)/t5-,6+,7+/m0/s1
InChIKey
MACMXKSWRALLJO-RRKCRQDMSA-N
Compound name
2-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-1,2,4-triazine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

17
Patents

268.092 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.09928 156.7
[M+Na]+ 291.08122 165.1
[M-H]- 267.08472 161.3
[M+NH4]+ 286.12582 168.4
[M+K]+ 307.05516 157.9
[M+H-H2O]+ 251.08926 152.1
[M+HCOO]- 313.09020 180.4
[M+CH3COO]- 327.10585 193.5
[M+Na-2H]- 289.06667 164.3
[M]+ 268.09145 153.9
[M]- 268.09255 153.9
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