CID 3010380

Chembl403715

Structural Information

Molecular Formula
C12H15N3O5
SMILES
COC1=NC=NC2=C1C=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H15N3O5/c1-19-11-6-2-3-15(10(6)13-5-14-11)12-9(18)8(17)7(4-16)20-12/h2-3,5,7-9,12,16-18H,4H2,1H3/t7-,8-,9-,12-/m1/s1
InChIKey
YSHDAMLQPKTCBM-MFYTUXHUSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

281.10117 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10845 159.8
[M+Na]+ 304.09039 169.9
[M-H]- 280.09389 161.9
[M+NH4]+ 299.13499 173.4
[M+K]+ 320.06433 167.5
[M+H-H2O]+ 264.09843 153.0
[M+HCOO]- 326.09937 176.2
[M+CH3COO]- 340.11502 192.0
[M+Na-2H]- 302.07584 161.3
[M]+ 281.10062 163.0
[M]- 281.10172 163.0
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