CID 452133

3'-deoxy-3'-(1,2,4-triazol-4-yl)thymidine

Structural Information

Molecular Formula
C12H15N5O4
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N3C=NN=C3
InChI
InChI=1S/C12H15N5O4/c1-7-3-17(12(20)15-11(7)19)10-2-8(9(4-18)21-10)16-5-13-14-6-16/h3,5-6,8-10,18H,2,4H2,1H3,(H,15,19,20)/t8-,9+,10+/m0/s1
InChIKey
KGIHENNFCQSJJJ-IVZWLZJFSA-N
Compound name
1-[(2R,4S,5S)-5-(hydroxymethyl)-4-(1,2,4-triazol-4-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.1124 Da
Monoisotopic Mass

-1.7
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.