CID 6481838

2,4(1h,3h)-pyrimidinedione, 5-[[(chloroacetyl)amino]methyl]-1-(2-deoxy-b-d-erythro-pentofuranosyl)-

Structural Information

Molecular Formula
C12H16ClN3O6
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CNC(=O)CCl)CO)O
InChI
InChI=1S/C12H16ClN3O6/c13-2-9(19)14-3-6-4-16(12(21)15-11(6)20)10-1-7(18)8(5-17)22-10/h4,7-8,10,17-18H,1-3,5H2,(H,14,19)(H,15,20,21)/t7-,8+,10+/m0/s1
InChIKey
AUGFWILAOYHHIW-QXFUBDJGSA-N
Compound name
2-chloro-N-[[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.07275 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08003 170.7
[M+Na]+ 356.06197 178.8
[M-H]- 332.06547 172.3
[M+NH4]+ 351.10657 181.0
[M+K]+ 372.03591 174.7
[M+H-H2O]+ 316.07001 163.9
[M+HCOO]- 378.07095 182.6
[M+CH3COO]- 392.08660 201.4
[M+Na-2H]- 354.04742 170.4
[M]+ 333.07220 172.2
[M]- 333.07330 172.2
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.