CID 465655

3-thyminyl-azt deriv.

Structural Information

Molecular Formula
C18H23N7O6
SMILES
CC1=CN(C(=O)N=C1OC)CCN2C(=O)C(=CN(C2=O)[C@H]3C[C@@H]([C@H](O3)CO)N=[N+]=[N-])C
InChI
InChI=1S/C18H23N7O6/c1-10-7-23(17(28)20-15(10)30-3)4-5-24-16(27)11(2)8-25(18(24)29)14-6-12(21-22-19)13(9-26)31-14/h7-8,12-14,26H,4-6,9H2,1-3H3/t12-,13+,14+/m0/s1
InChIKey
PZKNTWRKPOIYQA-BFHYXJOUSA-N
Compound name
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-3-[2-(4-methoxy-5-methyl-2-oxopyrimidin-1-yl)ethyl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

433.171 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.17828 204.4
[M+Na]+ 456.16022 213.0
[M-H]- 432.16372 212.7
[M+NH4]+ 451.20482 208.7
[M+K]+ 472.13416 204.4
[M+H-H2O]+ 416.16826 197.0
[M+HCOO]- 478.16920 226.3
[M+CH3COO]- 492.18485 230.9
[M+Na-2H]- 454.14567 207.8
[M]+ 433.17045 207.5
[M]- 433.17155 207.5
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

No patent data available for this compound.