CID 135742144

101803-03-6

Structural Information

Molecular Formula
C12H17N5O4
SMILES
CCNC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)CO)O
InChI
InChI=1S/C12H17N5O4/c1-2-13-12-15-10-9(11(20)16-12)14-5-17(10)8-3-6(19)7(4-18)21-8/h5-8,18-19H,2-4H2,1H3,(H2,13,15,16,20)/t6-,7+,8+/m0/s1
InChIKey
VOKQFDULHQUWAV-XLPZGREQSA-N
Compound name
2-(ethylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

22
Patents

295.12805 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13533 166.3
[M+Na]+ 318.11727 176.1
[M+NH4]+ 313.16187 170.2
[M+K]+ 334.09121 177.2
[M-H]- 294.12077 166.4
[M+Na-2H]- 316.10272 167.6
[M]+ 295.12750 167.1
[M]- 295.12860 167.1
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