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

0
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

No patent data available for this compound.