CID 135538748

140440-46-6

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C1=C[C@@H]([C@H]([C@@H]1CO)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C12H15N5O3/c13-12-15-10-9(11(20)16-12)14-5-17(10)8-2-1-6(3-18)7(8)4-19/h1-2,5-8,18-19H,3-4H2,(H3,13,15,16,20)/t6-,7-,8-/m0/s1
InChIKey
MQVGMNRAORLGHR-FXQIFTODSA-N
Compound name
2-amino-9-[(1S,4R,5S)-4,5-bis(hydroxymethyl)cyclopent-2-en-1-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.1175 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.12478 161.0
[M+Na]+ 300.10672 171.7
[M-H]- 276.11022 161.3
[M+NH4]+ 295.15132 174.4
[M+K]+ 316.08066 166.0
[M+H-H2O]+ 260.11476 153.1
[M+HCOO]- 322.11570 178.8
[M+CH3COO]- 336.13135 171.7
[M+Na-2H]- 298.09217 162.3
[M]+ 277.11695 160.5
[M]- 277.11805 160.5
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

No patent data available for this compound.