CID 15956204

Schembl5520162

Structural Information

Molecular Formula
C15H18N4O5
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=C(C3=C(N=CN=C32)N)C#CCO)CO)O)O
InChI
InChI=1S/C15H18N4O5/c1-15(23)11(22)9(6-21)24-14(15)19-5-8(3-2-4-20)10-12(16)17-7-18-13(10)19/h5,7,9,11,14,20-23H,4,6H2,1H3,(H2,16,17,18)/t9-,11-,14-,15-/m1/s1
InChIKey
VTKGXXLJZLVOPO-NZQZLILVSA-N
Compound name
(2R,3R,4R,5R)-2-[4-amino-5-(3-hydroxyprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

334.12772 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.13500 174.6
[M+Na]+ 357.11694 185.9
[M-H]- 333.12044 172.4
[M+NH4]+ 352.16154 185.0
[M+K]+ 373.09088 179.8
[M+H-H2O]+ 317.12498 161.5
[M+HCOO]- 379.12592 183.5
[M+CH3COO]- 393.14157 182.1
[M+Na-2H]- 355.10239 173.6
[M]+ 334.12717 169.5
[M]- 334.12827 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.