CID 472371

Chembl610896

Structural Information

Molecular Formula
C11H17N3O4
SMILES
CC1=CN(C(=O)N=C1N)[C@@H]2CO[C@@H]([C@H]2CO)CO
InChI
InChI=1S/C11H17N3O4/c1-6-2-14(11(17)13-10(6)12)8-5-18-9(4-16)7(8)3-15/h2,7-9,15-16H,3-5H2,1H3,(H2,12,13,17)/t7-,8+,9+/m0/s1
InChIKey
IMFXJINTVAKHFE-DJLDLDEBSA-N
Compound name
4-amino-1-[(3S,4R,5S)-4,5-bis(hydroxymethyl)oxolan-3-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

255.1219 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.12918 157.3
[M+Na]+ 278.11112 165.9
[M-H]- 254.11462 159.8
[M+NH4]+ 273.15572 170.7
[M+K]+ 294.08506 163.3
[M+H-H2O]+ 238.11916 149.9
[M+HCOO]- 300.12010 175.3
[M+CH3COO]- 314.13575 192.5
[M+Na-2H]- 276.09657 158.1
[M]+ 255.12135 156.5
[M]- 255.12245 156.5
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