CID 3011157

2-(2-amino-6-ethoxy-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C12H17N5O5
SMILES
CCOC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N
InChI
InChI=1S/C12H17N5O5/c1-2-21-10-6-9(15-12(13)16-10)17(4-14-6)11-8(20)7(19)5(3-18)22-11/h4-5,7-8,11,18-20H,2-3H2,1H3,(H2,13,15,16)/t5-,7-,8+,11-/m1/s1
InChIKey
YZMNBCLMSGJHTI-ICQCTTRCSA-N
Compound name
(2R,3S,4S,5R)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.12296 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13024 168.9
[M+Na]+ 334.11218 178.7
[M-H]- 310.11568 169.7
[M+NH4]+ 329.15678 179.6
[M+K]+ 350.08612 175.9
[M+H-H2O]+ 294.12022 161.2
[M+HCOO]- 356.12116 184.3
[M+CH3COO]- 370.13681 201.4
[M+Na-2H]- 332.09763 169.1
[M]+ 311.12241 171.4
[M]- 311.12351 171.4
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.