CID 482513

6-amino-9-[(1r,3s,4r)-4-hydroxy-3-(hydroxymethyl)-2-methylene-cyclopentyl]-3h-purin-2-one

Structural Information

Molecular Formula
C12H15N5O3
SMILES
C=C1[C@@H](C[C@H]([C@@H]1CO)O)N2C=NC3=C(NC(=O)N=C32)N
InChI
InChI=1S/C12H15N5O3/c1-5-6(3-18)8(19)2-7(5)17-4-14-9-10(13)15-12(20)16-11(9)17/h4,6-8,18-19H,1-3H2,(H3,13,15,16,20)/t6-,7-,8-/m1/s1
InChIKey
PEQONCDKNAPPHF-BWZBUEFSSA-N
Compound name
6-amino-9-[(1R,3S,4R)-4-hydroxy-3-(hydroxymethyl)-2-methylidenecyclopentyl]-1H-purin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.1175 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.124776 163.2
[M+Na]+ 300.106718 174.0
[M-H]- 276.110224 163.4
[M+NH4]+ 295.151323 176.6
[M+K]+ 316.080658 167.9
[M+H-H2O]+ 260.114760 155.7
[M+HCOO]- 322.115701 179.6
[M+CH3COO]- 336.131351 173.6
[M+Na-2H]- 298.092166 162.6
[M]+ 277.11695142 160.9
[M]- 277.11804858 160.9
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.