CID 135542240

2-amino-1,9-dihydro-9-(tetrahydro-4,5-bis(hydroxymethyl)-3-furanyl)-6h-purin-6-one

Structural Information

Molecular Formula
C11H15N5O4
SMILES
C1C([C@@H]([C@H](O1)CO)CO)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C11H15N5O4/c12-11-14-9-8(10(19)15-11)13-4-16(9)6-3-20-7(2-18)5(6)1-17/h4-7,17-18H,1-3H2,(H3,12,14,15,19)/t5-,6?,7+/m0/s1
InChIKey
JEBGIQZTBBNRHV-REJBHVJUSA-N
Compound name
2-amino-9-[(4R,5S)-4,5-bis(hydroxymethyl)oxolan-3-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

281.1124 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.11968 161.4
[M+Na]+ 304.10162 171.4
[M-H]- 280.10512 161.9
[M+NH4]+ 299.14622 173.1
[M+K]+ 320.07556 167.5
[M+H-H2O]+ 264.10966 153.6
[M+HCOO]- 326.11060 177.2
[M+CH3COO]- 340.12625 171.8
[M+Na-2H]- 302.08707 162.5
[M]+ 281.11185 161.1
[M]- 281.11295 161.1
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

patents stripe