CID 49767749

2-amino-1-benzyl-9-[(2r,4r)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-one

Structural Information

Molecular Formula
C16H17N5O4
SMILES
C1[C@@H](O[C@@H](O1)CO)N2C=NC3=C2N=C(N(C3=O)CC4=CC=CC=C4)N
InChI
InChI=1S/C16H17N5O4/c17-16-19-14-13(15(23)20(16)6-10-4-2-1-3-5-10)18-9-21(14)11-8-24-12(7-22)25-11/h1-5,9,11-12,22H,6-8H2,(H2,17,19)/t11-,12-/m1/s1
InChIKey
HXUWHTXRLJETNX-VXGBXAGGSA-N
Compound name
2-amino-1-benzyl-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.12805 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.13533 177.4
[M+Na]+ 366.11727 187.6
[M-H]- 342.12077 184.2
[M+NH4]+ 361.16187 186.1
[M+K]+ 382.09121 184.4
[M+H-H2O]+ 326.12531 168.0
[M+HCOO]- 388.12625 194.8
[M+CH3COO]- 402.14190 188.0
[M+Na-2H]- 364.10272 178.9
[M]+ 343.12750 180.4
[M]- 343.12860 180.4
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.