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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.