CID 7083849

Chembl387918

Structural Information

Molecular Formula
C17H18ClN5O4
SMILES
C1=CC=C(C(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)Cl
InChI
InChI=1S/C17H18ClN5O4/c18-10-4-2-1-3-9(10)5-19-15-12-16(21-7-20-15)23(8-22-12)17-14(26)13(25)11(6-24)27-17/h1-4,7-8,11,13-14,17,24-26H,5-6H2,(H,19,20,21)/t11-,13-,14-,17-/m1/s1
InChIKey
AIFYZXYYAFRRQV-LSCFUAHRSA-N
Compound name
(2R,3R,4S,5R)-2-[6-[(2-chlorophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

391.10474 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.11202 187.3
[M+Na]+ 414.09396 197.0
[M-H]- 390.09746 191.4
[M+NH4]+ 409.13856 195.4
[M+K]+ 430.06790 191.2
[M+H-H2O]+ 374.10200 178.3
[M+HCOO]- 436.10294 198.1
[M+CH3COO]- 450.11859 196.2
[M+Na-2H]- 412.07941 187.5
[M]+ 391.10419 190.7
[M]- 391.10529 190.7
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.