CID 512657

Chembl325316

Structural Information

Molecular Formula
C12H15N5O3
SMILES
COCC1=C[C@H]([C@@H]([C@@H]1O)O)N2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C12H15N5O3/c1-20-3-6-2-7(10(19)9(6)18)17-5-16-8-11(13)14-4-15-12(8)17/h2,4-5,7,9-10,18-19H,3H2,1H3,(H2,13,14,15)/t7-,9-,10+/m1/s1
InChIKey
OCKQFLFFBBJPGJ-QNSHHTMESA-N
Compound name
(1S,2R,5R)-5-(6-aminopurin-9-yl)-3-(methoxymethyl)cyclopent-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

277.1175 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12478 160.8
[M+Na]+ 300.10672 171.6
[M-H]- 276.11022 162.3
[M+NH4]+ 295.15132 174.9
[M+K]+ 316.08066 167.3
[M+H-H2O]+ 260.11476 152.6
[M+HCOO]- 322.11570 179.9
[M+CH3COO]- 336.13135 172.1
[M+Na-2H]- 298.09217 162.6
[M]+ 277.11695 162.7
[M]- 277.11805 162.7
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