CID 452142

3'-deoxy-3'-(1,2,3-triazol-1-yl)thymidine

Structural Information

Molecular Formula
C12H15N5O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=CN=N3
InChI
InChI=1S/C12H15N5O4/c1-7-5-16(12(20)14-11(7)19)10-4-8(9(6-18)21-10)17-3-2-13-15-17/h2-3,5,8-10,18H,4,6H2,1H3,(H,14,19,20)/t8-,9+,10+/m0/s1
InChIKey
CPWUCLYZTKEZPT-IVZWLZJFSA-N
Compound name
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(triazol-1-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

293.1124 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.11968 165.2
[M+Na]+ 316.10162 175.4
[M-H]- 292.10512 168.2
[M+NH4]+ 311.14622 174.8
[M+K]+ 332.07556 171.6
[M+H-H2O]+ 276.10966 155.9
[M+HCOO]- 338.11060 180.6
[M+CH3COO]- 352.12625 175.7
[M+Na-2H]- 314.08707 164.4
[M]+ 293.11185 165.5
[M]- 293.11295 165.5
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