CID 5273512

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

Structural Information

Molecular Formula
C12H16N6O4
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)C(=N)N)CO)O)O
InChI
InChI=1S/C12H16N6O4/c1-12(21)8(20)5(2-19)22-11(12)18-4-17-7-6(9(13)14)15-3-16-10(7)18/h3-5,8,11,19-21H,2H2,1H3,(H3,13,14)/t5-,8-,11-,12-/m1/s1
InChIKey
HULDKANSDXIIHG-IRTQWQCRSA-N
Compound name
9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purine-6-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.1233 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13058 167.0
[M+Na]+ 331.11252 176.4
[M-H]- 307.11602 168.1
[M+NH4]+ 326.15712 179.2
[M+K]+ 347.08646 173.3
[M+H-H2O]+ 291.12056 159.8
[M+HCOO]- 353.12150 182.7
[M+CH3COO]- 367.13715 176.9
[M+Na-2H]- 329.09797 169.1
[M]+ 308.12275 166.4
[M]- 308.12385 166.4
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.