CID 11550895

Chembl393488

Structural Information

Molecular Formula
C12H16N4O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1C2=CNC3=C2N=CN=C3N)CO)O)O
InChI
InChI=1S/C12H16N4O4/c1-12(19)9(18)6(3-17)20-10(12)5-2-14-8-7(5)15-4-16-11(8)13/h2,4,6,9-10,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,9-,10+,12-/m1/s1
InChIKey
VSRVOUHVTCCDMM-NUBDZMHLSA-N
Compound name
(2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

280.11716 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12444 160.6
[M+Na]+ 303.10638 170.7
[M-H]- 279.10988 161.4
[M+NH4]+ 298.15098 175.2
[M+K]+ 319.08032 166.7
[M+H-H2O]+ 263.11442 154.5
[M+HCOO]- 325.11536 175.9
[M+CH3COO]- 339.13101 171.3
[M+Na-2H]- 301.09183 162.8
[M]+ 280.11661 159.7
[M]- 280.11771 159.7
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