CID 470876

Methyl 4-amino-1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxo-pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C10H13N3O5S
SMILES
COC(=O)C1=CN(C(=O)N=C1N)[C@H]2CS[C@H](O2)CO
InChI
InChI=1S/C10H13N3O5S/c1-17-9(15)5-2-13(10(16)12-8(5)11)6-4-19-7(3-14)18-6/h2,6-7,14H,3-4H2,1H3,(H2,11,12,16)/t6-,7+/m1/s1
InChIKey
SBCOQIYLAFKVCM-RQJHMYQMSA-N
Compound name
methyl 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0576 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.064876 161.0
[M+Na]+ 310.046818 169.5
[M-H]- 286.050324 164.9
[M+NH4]+ 305.091423 174.0
[M+K]+ 326.020758 167.6
[M+H-H2O]+ 270.054860 153.9
[M+HCOO]- 332.055801 175.4
[M+CH3COO]- 346.071451 196.0
[M+Na-2H]- 308.032266 160.1
[M]+ 287.05705142 163.6
[M]- 287.05814858 163.6
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.