CID 5273510

2-[6-(amino-methoxy-methyl)-purin-9-yl]-5-hydroxymethyl-3-methyl-tetrahydro-furan-3,4-diol

Structural Information

Molecular Formula
C13H17N5O5
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)C(=N)OC)CO)O)O
InChI
InChI=1S/C13H17N5O5/c1-13(21)9(20)6(3-19)23-12(13)18-5-17-8-7(10(14)22-2)15-4-16-11(8)18/h4-6,9,12,14,19-21H,3H2,1-2H3/t6-,9-,12-,13-/m1/s1
InChIKey
KUKAUPLTXIPRKW-PKYQGKNXSA-N
Compound name
methyl 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purine-6-carboximidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.12296 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13024 170.4
[M+Na]+ 346.11218 180.0
[M-H]- 322.11568 171.7
[M+NH4]+ 341.15678 182.6
[M+K]+ 362.08612 177.6
[M+H-H2O]+ 306.12022 163.3
[M+HCOO]- 368.12116 185.5
[M+CH3COO]- 382.13681 202.6
[M+Na-2H]- 344.09763 172.4
[M]+ 323.12241 172.9
[M]- 323.12351 172.9
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.