CID 3010379

Chembl262874

Structural Information

Molecular Formula
C16H22N4O4
SMILES
C1CCN(CC1)C2=NC=NC3=C2C=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C16H22N4O4/c21-8-11-12(22)13(23)16(24-11)20-7-4-10-14(17-9-18-15(10)20)19-5-2-1-3-6-19/h4,7,9,11-13,16,21-23H,1-3,5-6,8H2/t11-,12-,13-,16-/m1/s1
InChIKey
XQSQEKPKWZTSJN-BRXULGCHSA-N
Compound name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(4-piperidin-1-ylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

334.1641 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.17138 177.1
[M+Na]+ 357.15332 183.8
[M-H]- 333.15682 179.9
[M+NH4]+ 352.19792 186.5
[M+K]+ 373.12726 179.8
[M+H-H2O]+ 317.16136 168.1
[M+HCOO]- 379.16230 187.6
[M+CH3COO]- 393.17795 185.5
[M+Na-2H]- 355.13877 175.0
[M]+ 334.16355 174.1
[M]- 334.16465 174.1
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

No patent data available for this compound.