CID 15956686

2(1h)-pyrimidinone, 4-amino-1-[(4r)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]-

Structural Information

Molecular Formula
C9H13N3O4S
SMILES
C1[C@@H](SC(O1)(CO)CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C9H13N3O4S/c10-6-1-2-12(8(15)11-6)7-3-16-9(4-13,5-14)17-7/h1-2,7,13-14H,3-5H2,(H2,10,11,15)/t7-/m1/s1
InChIKey
TWAIQQYSNFJBRU-SSDOTTSWSA-N
Compound name
4-amino-1-[(4R)-2,2-bis(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.06268 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06996 152.3
[M+Na]+ 282.05190 161.0
[M-H]- 258.05540 154.6
[M+NH4]+ 277.09650 167.7
[M+K]+ 298.02584 158.3
[M+H-H2O]+ 242.05994 146.2
[M+HCOO]- 304.06088 166.2
[M+CH3COO]- 318.07653 187.2
[M+Na-2H]- 280.03735 154.6
[M]+ 259.06213 152.8
[M]- 259.06323 152.8
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.