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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.