CID 135475610

2-amino-9-[[(1s,2r)-1,2-bis(hydroxymethyl)cyclobutyl]methyl]-1h-purin-6-one

Structural Information

Molecular Formula
C12H17N5O3
SMILES
C1C[C@]([C@@H]1CO)(CN2C=NC3=C2N=C(NC3=O)N)CO
InChI
InChI=1S/C12H17N5O3/c13-11-15-9-8(10(20)16-11)14-6-17(9)4-12(5-19)2-1-7(12)3-18/h6-7,18-19H,1-5H2,(H3,13,15,16,20)/t7-,12-/m0/s1
InChIKey
BRGSXOLRXITTPU-MADCSZMMSA-N
Compound name
2-amino-9-[[(1S,2R)-1,2-bis(hydroxymethyl)cyclobutyl]methyl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.13315 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14043 166.8
[M+Na]+ 302.12237 175.1
[M-H]- 278.12587 165.8
[M+NH4]+ 297.16697 173.6
[M+K]+ 318.09631 172.8
[M+H-H2O]+ 262.13041 153.4
[M+HCOO]- 324.13135 181.6
[M+CH3COO]- 338.14700 197.2
[M+Na-2H]- 300.10782 170.0
[M]+ 279.13260 174.6
[M]- 279.13370 174.6
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.