CID 6477178

Chembl60662

Structural Information

Molecular Formula
C17H18N4O4S
SMILES
C1=CC=C(C=C1)CSC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C17H18N4O4S/c22-6-11-13(23)14(24)17(25-11)21-9-20-12-15(21)18-8-19-16(12)26-7-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-24H,6-7H2/t11-,13-,14-,17-/m1/s1
InChIKey
OMJRXFOHHLLDFR-LSCFUAHRSA-N
Compound name
(2R,3R,4S,5R)-2-(6-benzylsulfanylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

14
Patents

374.1049 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.11218 182.9
[M+Na]+ 397.09412 193.1
[M-H]- 373.09762 187.2
[M+NH4]+ 392.13872 192.1
[M+K]+ 413.06806 188.0
[M+H-H2O]+ 357.10216 175.6
[M+HCOO]- 419.10310 193.4
[M+CH3COO]- 433.11875 192.4
[M+Na-2H]- 395.07957 181.3
[M]+ 374.10435 187.2
[M]- 374.10545 187.2
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