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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.