CID 5273493

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

Structural Information

Molecular Formula
C12H17N5O5
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N(C)O)CO)O)O
InChI
InChI=1S/C12H17N5O5/c1-12(20)8(19)6(3-18)22-11(12)17-5-15-7-9(16(2)21)13-4-14-10(7)17/h4-6,8,11,18-21H,3H2,1-2H3/t6-,8-,11-,12-/m1/s1
InChIKey
FHRQXRNSJPITKW-YUTYNTIBSA-N
Compound name
(2R,3R,4R,5R)-5-(hydroxymethyl)-2-[6-[hydroxy(methyl)amino]purin-9-yl]-3-methyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.12296 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.13024 166.3
[M+Na]+ 334.11218 176.0
[M-H]- 310.11568 167.7
[M+NH4]+ 329.15678 178.9
[M+K]+ 350.08612 174.4
[M+H-H2O]+ 294.12022 159.3
[M+HCOO]- 356.12116 181.5
[M+CH3COO]- 370.13681 201.0
[M+Na-2H]- 332.09763 168.8
[M]+ 311.12241 169.3
[M]- 311.12351 169.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.