CID 476450

Chembl600855

Structural Information

Molecular Formula
C13H17N9O2
SMILES
C1CC1NC2=C3C(=NC(=N2)N)N(C=N3)[C@H]4C[C@@H]([C@H](O4)CO)N=[N+]=[N-]
InChI
InChI=1S/C13H17N9O2/c14-13-18-11(17-6-1-2-6)10-12(19-13)22(5-16-10)9-3-7(20-21-15)8(4-23)24-9/h5-9,23H,1-4H2,(H3,14,17,18,19)/t7-,8+,9+/m0/s1
InChIKey
SDEMSBKKKSIBGB-DJLDLDEBSA-N
Compound name
[(2S,3S,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-azidooxolan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

331.1505 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.15778 169.2
[M+Na]+ 354.13972 178.0
[M-H]- 330.14322 177.9
[M+NH4]+ 349.18432 175.2
[M+K]+ 370.11366 167.3
[M+H-H2O]+ 314.14776 164.3
[M+HCOO]- 376.14870 194.3
[M+CH3COO]- 390.16435 215.7
[M+Na-2H]- 352.12517 177.5
[M]+ 331.14995 168.7
[M]- 331.15105 168.7
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