CID 465658

3-(2-azidoethyl)-3'-azido-3'-deoxythymidine

Structural Information

Molecular Formula
C12H16N8O4
SMILES
CC1=CN(C(=O)N(C1=O)CCN=[N+]=[N-])[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C12H16N8O4/c1-7-5-20(10-4-8(16-18-14)9(6-21)24-10)12(23)19(11(7)22)3-2-15-17-13/h5,8-10,21H,2-4,6H2,1H3/t8-,9+,10+/m0/s1
InChIKey
BIVQIHPFGPURSI-IVZWLZJFSA-N
Compound name
3-(2-azidoethyl)-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.12946 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.13674 177.0
[M+Na]+ 359.11868 182.7
[M-H]- 335.12218 185.9
[M+NH4]+ 354.16328 187.3
[M+K]+ 375.09262 171.5
[M+H-H2O]+ 319.12672 175.0
[M+HCOO]- 381.12766 207.2
[M+CH3COO]- 395.14331 213.6
[M+Na-2H]- 357.10413 187.4
[M]+ 336.12891 173.8
[M]- 336.13001 173.8
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.