CID 481522

Chembl2368083

Structural Information

Molecular Formula
C12H15N3O4
SMILES
CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@](O2)(CO)C#C)O
InChI
InChI=1S/C12H15N3O4/c1-3-12(6-16)8(17)4-9(19-12)15-5-7(2)10(13)14-11(15)18/h1,5,8-9,16-17H,4,6H2,2H3,(H2,13,14,18)/t8-,9+,12+/m0/s1
InChIKey
WTXZTUMDRHBSQE-YGOYTEALSA-N
Compound name
4-amino-1-[(2R,4S,5R)-5-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

265.10626 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.11354 156.4
[M+Na]+ 288.09548 167.6
[M-H]- 264.09898 156.7
[M+NH4]+ 283.14008 169.3
[M+K]+ 304.06942 163.3
[M+H-H2O]+ 248.10352 143.4
[M+HCOO]- 310.10446 168.6
[M+CH3COO]- 324.12011 200.3
[M+Na-2H]- 286.08093 157.3
[M]+ 265.10571 150.0
[M]- 265.10681 150.0
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