CID 5273628

[(2r,3s,5s)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-3-yl]methylcarbamothioic o-acid

Structural Information

Molecular Formula
C12H17N3O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@@H](C[C@H](O2)CO)CNC(=O)S
InChI
InChI=1S/C12H17N3O5S/c1-6-4-15(11(18)14-9(6)17)10-7(3-13-12(19)21)2-8(5-16)20-10/h4,7-8,10,16H,2-3,5H2,1H3,(H2,13,19,21)(H,14,17,18)/t7-,8-,10+/m0/s1
InChIKey
JQPPXOSADWUWSR-OYNCUSHFSA-N
Compound name
[(2R,3S,5S)-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]methylcarbamothioic S-acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.0889 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.09618 169.8
[M+Na]+ 338.07812 177.9
[M-H]- 314.08162 172.7
[M+NH4]+ 333.12272 181.4
[M+K]+ 354.05206 174.5
[M+H-H2O]+ 298.08616 162.8
[M+HCOO]- 360.08710 182.6
[M+CH3COO]- 374.10275 201.0
[M+Na-2H]- 336.06357 167.7
[M]+ 315.08835 171.9
[M]- 315.08945 171.9
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.