CID 482773

Schembl9390879

Structural Information

Molecular Formula
C13H18N6O2S
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@H]4C[C@@H]([C@H](S4)CO)O
InChI
InChI=1S/C13H18N6O2S/c14-13-17-11(16-6-1-2-6)10-12(18-13)19(5-15-10)9-3-7(21)8(4-20)22-9/h5-9,20-21H,1-4H2,(H3,14,16,17,18)/t7-,8+,9+/m0/s1
InChIKey
NOZHCNBZSZHKPW-DJLDLDEBSA-N
Compound name
(2R,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-2-(hydroxymethyl)thiolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

322.1212 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.12848 168.4
[M+Na]+ 345.11042 179.7
[M-H]- 321.11392 172.9
[M+NH4]+ 340.15502 176.7
[M+K]+ 361.08436 171.6
[M+H-H2O]+ 305.11846 162.1
[M+HCOO]- 367.11940 182.7
[M+CH3COO]- 381.13505 178.1
[M+Na-2H]- 343.09587 167.9
[M]+ 322.12065 171.2
[M]- 322.12175 171.2
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