CID 482506

Chembl307452

Structural Information

Molecular Formula
C10H14N6O3S
SMILES
C1=NC2=C(N=C(N=C2N1[C@@H]3[C@H]([C@@H]([C@H](S3)CO)O)O)N)N
InChI
InChI=1S/C10H14N6O3S/c11-7-4-8(15-10(12)14-7)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H4,11,12,14,15)/t3-,5-,6+,9+/m1/s1
InChIKey
NNQXXWXKJFKCQU-ICKFSKTQSA-N
Compound name
(2S,3S,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

298.0848 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09208 162.5
[M+Na]+ 321.07402 173.4
[M-H]- 297.07752 162.8
[M+NH4]+ 316.11862 175.6
[M+K]+ 337.04796 168.0
[M+H-H2O]+ 281.08206 156.3
[M+HCOO]- 343.08300 175.1
[M+CH3COO]- 357.09865 172.7
[M+Na-2H]- 319.05947 161.2
[M]+ 298.08425 162.3
[M]- 298.08535 162.3
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