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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.