CID 44438826

Chembl396351

Structural Information

Molecular Formula
C12H17N3O5
SMILES
C=CC[C@]1([C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)CO
InChI
InChI=1S/C12H17N3O5/c1-2-4-12(6-16)9(18)8(17)10(20-12)15-5-3-7(13)14-11(15)19/h2-3,5,8-10,16-18H,1,4,6H2,(H2,13,14,19)/t8-,9+,10-,12-/m1/s1
InChIKey
JZHJYDBBCKRIFH-DTHBNOIPSA-N
Compound name
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-prop-2-enyloxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.11682 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.12410 161.8
[M+Na]+ 306.10604 170.5
[M-H]- 282.10954 163.1
[M+NH4]+ 301.15064 175.3
[M+K]+ 322.07998 167.4
[M+H-H2O]+ 266.11408 155.3
[M+HCOO]- 328.11502 178.3
[M+CH3COO]- 342.13067 194.6
[M+Na-2H]- 304.09149 163.4
[M]+ 283.11627 160.8
[M]- 283.11737 160.8
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.