CID 452051

121153-18-2

Structural Information

Molecular Formula
C11H12N6O3
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@H]([C@H](O3)CO)C#N)O)N
InChI
InChI=1S/C11H12N6O3/c12-1-5-6(2-18)20-11(8(5)19)17-4-16-7-9(13)14-3-15-10(7)17/h3-6,8,11,18-19H,2H2,(H2,13,14,15)/t5-,6+,8+,11+/m0/s1
InChIKey
PGZCHDSYRDIAPC-YKNIRZDTSA-N
Compound name
(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.09708 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10436 156.5
[M+Na]+ 299.08630 167.6
[M-H]- 275.08980 155.8
[M+NH4]+ 294.13090 166.9
[M+K]+ 315.06024 163.5
[M+H-H2O]+ 259.09434 140.8
[M+HCOO]- 321.09528 169.7
[M+CH3COO]- 335.11093 165.5
[M+Na-2H]- 297.07175 157.7
[M]+ 276.09653 151.3
[M]- 276.09763 151.3
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.