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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.