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]+ 278.12478 163.2
[M+Na]+ 300.10672 174.0
[M-H]- 276.11022 163.4
[M+NH4]+ 295.15132 176.6
[M+K]+ 316.08066 167.9
[M+H-H2O]+ 260.11476 155.7
[M+HCOO]- 322.11570 179.6
[M+CH3COO]- 336.13135 173.6
[M+Na-2H]- 298.09217 162.6
[M]+ 277.11695 160.9
[M]- 277.11805 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.