CID 3006050

Chembl513554

Structural Information

Molecular Formula
C12H15N5O3
SMILES
COC1=NC(=NC2=C1N=CN2/C=C\3/CC3(CO)CO)N
InChI
InChI=1S/C12H15N5O3/c1-20-10-8-9(15-11(13)16-10)17(6-14-8)3-7-2-12(7,4-18)5-19/h3,6,18-19H,2,4-5H2,1H3,(H2,13,15,16)/b7-3-
InChIKey
SIPMZEDNTNWSPI-CLTKARDFSA-N
Compound name
[(2Z)-2-[(2-amino-6-methoxypurin-9-yl)methylidene]-1-(hydroxymethyl)cyclopropyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

14
Patents

277.1175 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12478 171.4
[M+Na]+ 300.10672 184.5
[M-H]- 276.11022 172.8
[M+NH4]+ 295.15132 181.1
[M+K]+ 316.08066 177.3
[M+H-H2O]+ 260.11476 164.2
[M+HCOO]- 322.11570 189.8
[M+CH3COO]- 336.13135 198.5
[M+Na-2H]- 298.09217 175.7
[M]+ 277.11695 176.5
[M]- 277.11805 176.5
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