CID 10479002

457612-59-8

Structural Information

Molecular Formula
C18H19Cl2N7O3
SMILES
CNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)NCC4=C(C=CC(=C4)Cl)Cl)O)N
InChI
InChI=1S/C18H19Cl2N7O3/c1-22-17(29)14-11(21)13(28)18(30-14)27-7-26-12-15(24-6-25-16(12)27)23-5-8-4-9(19)2-3-10(8)20/h2-4,6-7,11,13-14,18,28H,5,21H2,1H3,(H,22,29)(H,23,24,25)/t11-,13+,14-,18+/m0/s1
InChIKey
WFRYPIJMCFQCGT-MHMFGPJMSA-N
Compound name
(2S,3S,4R,5R)-3-amino-5-[6-[(2,5-dichlorophenyl)methylamino]purin-9-yl]-4-hydroxy-N-methyloxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

107
Patents

451.09265 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09993 201.3
[M+Na]+ 474.08187 213.3
[M+NH4]+ 469.12647 205.8
[M+K]+ 490.05581 211.9
[M-H]- 450.08537 205.9
[M+Na-2H]- 472.06732 205.1
[M]+ 451.09210 204.5
[M]- 451.09320 204.5
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

patents stripe