CID 516117

Chembl50321

Structural Information

Molecular Formula
C15H16Cl2N6O3
SMILES
C1=C(C=C(C=C1Cl)Cl)NC2=NC(=C3C(=N2)N(C=N3)COC(CO)CO)N
InChI
InChI=1S/C15H16Cl2N6O3/c16-8-1-9(17)3-10(2-8)20-15-21-13(18)12-14(22-15)23(6-19-12)7-26-11(4-24)5-25/h1-3,6,11,24-25H,4-5,7H2,(H3,18,20,21,22)
InChIKey
UBYDXCMDIJUAAP-UHFFFAOYSA-N
Compound name
2-[[6-amino-2-(3,5-dichloroanilino)purin-9-yl]methoxy]propane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

398.0661 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.07338 183.7
[M+Na]+ 421.05532 193.9
[M-H]- 397.05882 184.0
[M+NH4]+ 416.09992 192.0
[M+K]+ 437.02926 187.0
[M+H-H2O]+ 381.06336 174.8
[M+HCOO]- 443.06430 192.7
[M+CH3COO]- 457.07995 192.2
[M+Na-2H]- 419.04077 186.6
[M]+ 398.06555 189.1
[M]- 398.06665 189.1
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.