CID 513858

88801-88-1

Structural Information

Molecular Formula
C12H18N6O3
SMILES
CNC1=C2C(=NC(=N1)N)N(C=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO
InChI
InChI=1S/C12H18N6O3/c1-14-10-7-11(17-12(13)16-10)18(4-15-7)6-2-5(3-19)8(20)9(6)21/h4-6,8-9,19-21H,2-3H2,1H3,(H3,13,14,16,17)/t5-,6-,8-,9+/m1/s1
InChIKey
ZEOVUQXXHQNNNC-GCXDCGAKSA-N
Compound name
(1R,2S,3R,5R)-3-[2-amino-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.14404 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15132 165.6
[M+Na]+ 317.13326 174.9
[M-H]- 293.13676 166.0
[M+NH4]+ 312.17786 178.2
[M+K]+ 333.10720 170.2
[M+H-H2O]+ 277.14130 157.7
[M+HCOO]- 339.14224 182.8
[M+CH3COO]- 353.15789 175.5
[M+Na-2H]- 315.11871 166.3
[M]+ 294.14349 164.2
[M]- 294.14459 164.2
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.