CID 3011935

1-[2-(amino-methoxy-methyl)-4-hydroxy-5-hydroxymethyl-tetrahydro-thiophen-2-yl]-5-methyl-1h-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C12H17N3O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@]2(C[C@@H]([C@H](S2)CO)O)C(=N)OC
InChI
InChI=1S/C12H17N3O5S/c1-6-4-15(11(19)14-9(6)18)12(10(13)20-2)3-7(17)8(5-16)21-12/h4,7-8,13,16-17H,3,5H2,1-2H3,(H,14,18,19)/t7-,8+,12-/m0/s1
InChIKey
CUQACCOQIGMBCW-SXMVTHIZSA-N
Compound name
methyl (2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carboximidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.0889 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09618 166.8
[M+Na]+ 338.07812 175.1
[M-H]- 314.08162 167.8
[M+NH4]+ 333.12272 180.9
[M+K]+ 354.05206 170.5
[M+H-H2O]+ 298.08616 161.2
[M+HCOO]- 360.08710 178.9
[M+CH3COO]- 374.10275 198.2
[M+Na-2H]- 336.06357 165.8
[M]+ 315.08835 167.1
[M]- 315.08945 167.1
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.