CID 10402630

Chembl477507

Structural Information

Molecular Formula
C10H14N4O7
SMILES
C([C@@H]([C@@H]([C@@H](CO)O)O)O)N1C2=C(C(=O)NC(=O)N2)NC1=O
InChI
InChI=1S/C10H14N4O7/c15-2-4(17)6(18)3(16)1-14-7-5(11-10(14)21)8(19)13-9(20)12-7/h3-4,6,15-18H,1-2H2,(H,11,21)(H2,12,13,19,20)/t3-,4+,6-/m0/s1
InChIKey
XIBHHWBJHOTHGZ-RPDRRWSUSA-N
Compound name
9-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-3,7-dihydropurine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

51
Patents

302.08624 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.09352 162.7
[M+Na]+ 325.07546 170.9
[M-H]- 301.07896 154.6
[M+NH4]+ 320.12006 170.3
[M+K]+ 341.04940 166.3
[M+H-H2O]+ 285.08350 156.0
[M+HCOO]- 347.08444 171.8
[M+CH3COO]- 361.10009 188.9
[M+Na-2H]- 323.06091 162.6
[M]+ 302.08569 160.8
[M]- 302.08679 160.8
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