CID 23519648

Schembl562461

Structural Information

Molecular Formula
C12H15N3O5
SMILES
CC#C[C@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)CO
InChI
InChI=1S/C12H15N3O5/c1-2-4-12(6-16)9(18)8(17)10(20-12)15-5-3-7(13)14-11(15)19/h3,5,8-10,16-18H,6H2,1H3,(H2,13,14,19)/t8-,9+,10-,12-/m1/s1
InChIKey
DRHRULSRGBHRJK-DTHBNOIPSA-N
Compound name
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-1-ynyloxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

281.10117 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10845 160.3
[M+Na]+ 304.09039 170.9
[M-H]- 280.09389 159.4
[M+NH4]+ 299.13499 171.9
[M+K]+ 320.06433 166.6
[M+H-H2O]+ 264.09843 147.4
[M+HCOO]- 326.09937 171.3
[M+CH3COO]- 340.11502 199.9
[M+Na-2H]- 302.07584 160.8
[M]+ 281.10062 153.5
[M]- 281.10172 153.5
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

patents stripe