CID 452413

3'-(5-me-1,3,5-dithiazin)-ara-u

Structural Information

Molecular Formula
C13H19N3O5S2
SMILES
CN1CSC(SC1)[C@@H]2[C@H](O[C@H]([C@H]2O)N3C=CC(=O)NC3=O)CO
InChI
InChI=1S/C13H19N3O5S2/c1-15-5-22-12(23-6-15)9-7(4-17)21-11(10(9)19)16-3-2-8(18)14-13(16)20/h2-3,7,9-12,17,19H,4-6H2,1H3,(H,14,18,20)/t7-,9-,10+,11-/m1/s1
InChIKey
KTCVKZPHZWSDFO-CZULRBLNSA-N
Compound name
1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(5-methyl-1,3,5-dithiazinan-2-yl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.0766 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.08388 177.8
[M+Na]+ 384.06582 185.3
[M-H]- 360.06932 180.3
[M+NH4]+ 379.11042 186.0
[M+K]+ 400.03976 179.8
[M+H-H2O]+ 344.07386 171.6
[M+HCOO]- 406.07480 179.9
[M+CH3COO]- 420.09045 185.7
[M+Na-2H]- 382.05127 173.1
[M]+ 361.07605 176.2
[M]- 361.07715 176.2
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.