CID 49767707

2,4(1h,3h)-pyrimidinedione, 1-[5-o-[(aminocarbonyl)hydroxyphosphinyl]-2-deoxy-4-thio-b-d-erythro-pentofuranosyl]-5-ethyl-

Structural Information

Molecular Formula
C12H18N3O7PS
SMILES
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](S2)COP(=O)(C(=O)N)O)O
InChI
InChI=1S/C12H18N3O7PS/c1-2-6-4-15(12(19)14-10(6)17)9-3-7(16)8(24-9)5-22-23(20,21)11(13)18/h4,7-9,16H,2-3,5H2,1H3,(H2,13,18)(H,20,21)(H,14,17,19)/t7-,8+,9+/m0/s1
InChIKey
ONZCMKYLSKUYJG-DJLDLDEBSA-N
Compound name
carbamoyl-[[(2R,3S,5R)-5-(5-ethyl-2,4-dioxopyrimidin-1-yl)-3-hydroxythiolan-2-yl]methoxy]phosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.0603 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.06758 177.4
[M+Na]+ 402.04952 183.0
[M-H]- 378.05302 176.4
[M+NH4]+ 397.09412 186.5
[M+K]+ 418.02346 179.8
[M+H-H2O]+ 362.05756 168.4
[M+HCOO]- 424.05850 193.1
[M+CH3COO]- 438.07415 210.2
[M+Na-2H]- 400.03497 172.8
[M]+ 379.05975 178.1
[M]- 379.06085 178.1
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.