CID 5273970

2,4(1h,3h)-pyrimidinedione, 1-(2-deoxy-2-c-methylene-4-thio-.alpha.-d-erythro-pentofuranosyl)-5-ethyl-

Structural Information

Molecular Formula
C12H16N2O4S
SMILES
CCC1=CN(C(=O)NC1=O)[C@@H]2C(=C)[C@@H]([C@H](S2)CO)O
InChI
InChI=1S/C12H16N2O4S/c1-3-7-4-14(12(18)13-10(7)17)11-6(2)9(16)8(5-15)19-11/h4,8-9,11,15-16H,2-3,5H2,1H3,(H,13,17,18)/t8-,9+,11+/m1/s1
InChIKey
CWMQXYGDNCSHJI-YWVKMMECSA-N
Compound name
5-ethyl-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methylidenethiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.08307 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.09035 162.4
[M+Na]+ 307.07229 172.3
[M-H]- 283.07579 163.6
[M+NH4]+ 302.11689 176.6
[M+K]+ 323.04623 166.2
[M+H-H2O]+ 267.08033 156.5
[M+HCOO]- 329.08127 174.3
[M+CH3COO]- 343.09692 192.0
[M+Na-2H]- 305.05774 158.8
[M]+ 284.08252 162.6
[M]- 284.08362 162.6
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.