CID 135538736

135042-31-8

Structural Information

Molecular Formula
C10H14N6O2
SMILES
C1[C@H](CN[C@H]1CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C10H14N6O2/c11-10-14-8-7(9(18)15-10)13-4-16(8)6-1-5(3-17)12-2-6/h4-6,12,17H,1-3H2,(H3,11,14,15,18)/t5-,6-/m1/s1
InChIKey
AIGZVXBNMRGGBY-PHDIDXHHSA-N
Compound name
2-amino-9-[(3R,5R)-5-(hydroxymethyl)pyrrolidin-3-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

250.11783 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.12511 155.3
[M+Na]+ 273.10705 165.3
[M-H]- 249.11055 153.9
[M+NH4]+ 268.15165 168.1
[M+K]+ 289.08099 159.4
[M+H-H2O]+ 233.11509 146.7
[M+HCOO]- 295.11603 170.8
[M+CH3COO]- 309.13168 165.3
[M+Na-2H]- 271.09250 157.0
[M]+ 250.11728 151.5
[M]- 250.11838 151.5
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.