CID 475067

3'-azido-3-n-(3-bromopropyl)-3'-deoxythymidine

Structural Information

Molecular Formula
C13H18BrN5O4
SMILES
CC1=CN(C(=O)N(C1=O)CCCBr)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
InChI
InChI=1S/C13H18BrN5O4/c1-8-6-19(13(22)18(12(8)21)4-2-3-14)11-5-9(16-17-15)10(7-20)23-11/h6,9-11,20H,2-5,7H2,1H3/t9-,10+,11+/m0/s1
InChIKey
GVYNLPHKOWHHJO-HBNTYKKESA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-(3-bromopropyl)-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

387.05423 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.06151 180.1
[M+Na]+ 410.04345 190.5
[M-H]- 386.04695 188.9
[M+NH4]+ 405.08805 193.2
[M+K]+ 426.01739 174.7
[M+H-H2O]+ 370.05149 180.2
[M+HCOO]- 432.05243 202.4
[M+CH3COO]- 446.06808 214.7
[M+Na-2H]- 408.02890 186.0
[M]+ 387.05368 199.3
[M]- 387.05478 199.3
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.