CID 6479205

Chembl3143809

Structural Information

Molecular Formula
C13H17N5O3
SMILES
C/C=C\C1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C13H17N5O3/c1-2-3-9-17-11-12(14)15-6-16-13(11)18(9)10-4-7(20)8(5-19)21-10/h2-3,6-8,10,19-20H,4-5H2,1H3,(H2,14,15,16)/b3-2-/t7-,8+,10+/m0/s1
InChIKey
PEXJXOREPSDJKW-DXEMCAOLSA-N
Compound name
(2R,3S,5R)-5-[6-amino-8-[(Z)-prop-1-enyl]purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.13315 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.14043 167.7
[M+Na]+ 314.12237 177.7
[M-H]- 290.12587 169.3
[M+NH4]+ 309.16697 179.9
[M+K]+ 330.09631 173.5
[M+H-H2O]+ 274.13041 159.5
[M+HCOO]- 336.13135 184.2
[M+CH3COO]- 350.14700 178.1
[M+Na-2H]- 312.10782 168.1
[M]+ 291.13260 168.4
[M]- 291.13370 168.4
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.