CID 452414

3'-(5-me-1,3,5-dithiazin)-ara-t

Structural Information

Molecular Formula
C14H21N3O5S2
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)CO)C3SCN(CS3)C)O
InChI
InChI=1S/C14H21N3O5S2/c1-7-3-17(14(21)15-11(7)20)12-10(19)9(8(4-18)22-12)13-23-5-16(2)6-24-13/h3,8-10,12-13,18-19H,4-6H2,1-2H3,(H,15,20,21)/t8-,9-,10+,12-/m1/s1
InChIKey
PXOXRQIUIYRJIA-MWGHHZFTSA-N
Compound name
1-[(2R,3S,4S,5S)-3-hydroxy-5-(hydroxymethyl)-4-(5-methyl-1,3,5-dithiazinan-2-yl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.09225 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.09953 182.3
[M+Na]+ 398.08147 190.1
[M-H]- 374.08497 185.0
[M+NH4]+ 393.12607 190.2
[M+K]+ 414.05541 184.4
[M+H-H2O]+ 358.08951 176.2
[M+HCOO]- 420.09045 184.0
[M+CH3COO]- 434.10610 207.3
[M+Na-2H]- 396.06692 176.5
[M]+ 375.09170 181.4
[M]- 375.09280 181.4
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.