CID 46905982

Chembl1162949

Structural Information

Molecular Formula
C13H16N4O3
SMILES
C1=CC=C(C=C1)C2=C(N=C(N=C2N)N)[C@@H]([C@@H](CO)O)O
InChI
InChI=1S/C13H16N4O3/c14-12-9(7-4-2-1-3-5-7)10(16-13(15)17-12)11(20)8(19)6-18/h1-5,8,11,18-20H,6H2,(H4,14,15,16,17)/t8-,11-/m1/s1
InChIKey
UXUBHXPHVUZZOT-LDYMZIIASA-N
Compound name
(1S,2R)-1-(2,6-diamino-5-phenylpyrimidin-4-yl)propane-1,2,3-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.12225 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.12953 163.2
[M+Na]+ 299.11147 169.1
[M-H]- 275.11497 163.0
[M+NH4]+ 294.15607 173.3
[M+K]+ 315.08541 164.8
[M+H-H2O]+ 259.11951 154.6
[M+HCOO]- 321.12045 180.2
[M+CH3COO]- 335.13610 198.5
[M+Na-2H]- 297.09692 164.9
[M]+ 276.12170 158.3
[M]- 276.12280 158.3
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.