CID 9794951

4-amino-1-[(2r,4s,5r)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C11H13N3O4
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=CC(=NC2=O)N)O)CO
InChI
InChI=1S/C11H13N3O4/c1-2-11(6-15)7(16)5-9(18-11)14-4-3-8(12)13-10(14)17/h1,3-4,7,9,15-16H,5-6H2,(H2,12,13,17)/t7-,9+,11+/m0/s1
InChIKey
MSPJPGIGNWYLAC-JVUFJMBOSA-N
Compound name
4-amino-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

69
Patents

251.0906 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09788 152.6
[M+Na]+ 274.07982 163.4
[M-H]- 250.08332 152.7
[M+NH4]+ 269.12442 165.7
[M+K]+ 290.05376 159.2
[M+H-H2O]+ 234.08786 139.4
[M+HCOO]- 296.08880 165.1
[M+CH3COO]- 310.10445 196.4
[M+Na-2H]- 272.06527 154.5
[M]+ 251.09005 145.6
[M]- 251.09115 145.6
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