CID 135405195

2-cyclopropyl-9-(.beta.-ribofuranosyl)hypoxanthine

Structural Information

Molecular Formula
C13H16N4O5
SMILES
C1CC1C2=NC3=C(C(=O)N2)N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C13H16N4O5/c18-3-6-8(19)9(20)13(22-6)17-4-14-7-11(17)15-10(5-1-2-5)16-12(7)21/h4-6,8-9,13,18-20H,1-3H2,(H,15,16,21)/t6-,8-,9-,13-/m1/s1
InChIKey
JGJGEWAKFDJZGT-HTVVRFAVSA-N
Compound name
2-cyclopropyl-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.11206 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11934 173.2
[M+Na]+ 331.10128 185.4
[M-H]- 307.10478 176.6
[M+NH4]+ 326.14588 179.2
[M+K]+ 347.07522 178.3
[M+H-H2O]+ 291.10932 166.6
[M+HCOO]- 353.11026 186.6
[M+CH3COO]- 367.12591 182.8
[M+Na-2H]- 329.08673 172.3
[M]+ 308.11151 176.4
[M]- 308.11261 176.4
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.