CID 3009860

Chembl311635

Structural Information

Molecular Formula
C12H17N5O4
SMILES
CC[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)CO)O)O
InChI
InChI=1S/C12H17N5O4/c1-2-12(20)8(19)6(3-18)21-11(12)17-5-16-7-9(13)14-4-15-10(7)17/h4-6,8,11,18-20H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,11-,12-/m1/s1
InChIKey
QOFRFCMQEIQJSI-YUTYNTIBSA-N
Compound name
(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

295.12805 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.13533 164.5
[M+Na]+ 318.11727 174.9
[M-H]- 294.12077 165.2
[M+NH4]+ 313.16187 177.8
[M+K]+ 334.09121 171.6
[M+H-H2O]+ 278.12531 157.3
[M+HCOO]- 340.12625 179.9
[M+CH3COO]- 354.14190 175.0
[M+Na-2H]- 316.10272 166.7
[M]+ 295.12750 165.7
[M]- 295.12860 165.7
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