CID 475118

3-(4-amino-2-oxohydropyrimidinyl)-8-hydroxy-4,7,9-trioxa-8-phospha-1-thiaspiro[4.5]decan-8-one

Structural Information

Molecular Formula
C9H12N3O6PS
SMILES
C1[C@@H](OC2(S1)COP(=O)(OC2)O)N3C=CC(=NC3=O)N
InChI
InChI=1S/C9H12N3O6PS/c10-6-1-2-12(8(13)11-6)7-3-20-9(18-7)4-16-19(14,15)17-5-9/h1-2,7H,3-5H2,(H,14,15)(H2,10,11,13)/t7-/m1/s1
InChIKey
BJQZUUVPRYAJBU-SSDOTTSWSA-N
Compound name
4-amino-1-[(2R)-8-hydroxy-8-oxo-1,7,9-trioxa-4-thia-8lambda5-phosphaspiro[4.5]decan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.01843 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.02571 160.3
[M+Na]+ 344.00765 168.5
[M-H]- 320.01115 165.8
[M+NH4]+ 339.05225 173.3
[M+K]+ 359.98159 170.0
[M+H-H2O]+ 304.01569 152.0
[M+HCOO]- 366.01663 177.0
[M+CH3COO]- 380.03228 198.6
[M+Na-2H]- 341.99310 162.8
[M]+ 321.01788 160.9
[M]- 321.01898 160.9
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.