CID 513837

[5-(4-amino-5-methyl-2-oxo-2h-pyrimidin-1-yl)-6-hydroxymethyl-5,6-dihydro-2h-pyran-2-yl]-phosphonic acid

Structural Information

Molecular Formula
C11H16N3O6P
SMILES
CC1=CN(C(=O)N=C1N)[C@@H]2C=C[C@@H](O[C@@H]2CO)P(=O)(O)O
InChI
InChI=1S/C11H16N3O6P/c1-6-4-14(11(16)13-10(6)12)7-2-3-9(21(17,18)19)20-8(7)5-15/h2-4,7-9,15H,5H2,1H3,(H2,12,13,16)(H2,17,18,19)/t7-,8-,9+/m1/s1
InChIKey
HHOZAKXXWQBLLC-HLTSFMKQSA-N
Compound name
[(2S,3R,6S)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.07767 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.08495 172.8
[M+Na]+ 340.06689 180.1
[M-H]- 316.07039 172.8
[M+NH4]+ 335.11149 181.2
[M+K]+ 356.04083 178.3
[M+H-H2O]+ 300.07493 162.4
[M+HCOO]- 362.07587 192.2
[M+CH3COO]- 376.09152 202.4
[M+Na-2H]- 338.05234 172.9
[M]+ 317.07712 171.7
[M]- 317.07822 171.7
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

No patent data available for this compound.