CID 512554

Chembl320262

Structural Information

Molecular Formula
C12H15N5O2S
SMILES
CSCC1=C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C12H15N5O2S/c1-20-3-6-2-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2,4-5,7,9-10,18-19H,3H2,1H3,(H2,13,14,15)/t7-,9-,10+/m1/s1
InChIKey
BDXQCQPOGKWBCU-QNSHHTMESA-N
Compound name
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-(methylsulfanylmethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.09464 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.10192 164.5
[M+Na]+ 316.08386 176.4
[M-H]- 292.08736 166.3
[M+NH4]+ 311.12846 179.1
[M+K]+ 332.05780 170.8
[M+H-H2O]+ 276.09190 157.7
[M+HCOO]- 338.09284 178.8
[M+CH3COO]- 352.10849 175.7
[M+Na-2H]- 314.06931 163.6
[M]+ 293.09409 167.8
[M]- 293.09519 167.8
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.