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]+ 284.124096 161.8
[M+Na]+ 306.106038 170.5
[M-H]- 282.109544 163.1
[M+NH4]+ 301.150643 175.3
[M+K]+ 322.079978 167.4
[M+H-H2O]+ 266.114080 155.3
[M+HCOO]- 328.115021 178.3
[M+CH3COO]- 342.130671 194.6
[M+Na-2H]- 304.091486 163.4
[M]+ 283.11627142 160.8
[M]- 283.11736858 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.