CID 5273518

1-[9-[(2r,3r,4r,5r)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyl-tetrahydrofuran-2-yl]purin-6-yl]-1-hydroxy-3,3-dimethyl-urea

Structural Information

Molecular Formula
C14H20N6O6
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N(C(=O)N(C)C)O)CO)O)O
InChI
InChI=1S/C14H20N6O6/c1-14(24)9(22)7(4-21)26-12(14)19-6-17-8-10(19)15-5-16-11(8)20(25)13(23)18(2)3/h5-7,9,12,21-22,24-25H,4H2,1-3H3/t7-,9-,12-,14-/m1/s1
InChIKey
GMCUHPLWSXXOQY-AMJCQUEASA-N
Compound name
1-[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-1-hydroxy-3,3-dimethylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.14444 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.15172 179.0
[M+Na]+ 391.13366 186.7
[M-H]- 367.13716 181.9
[M+NH4]+ 386.17826 189.5
[M+K]+ 407.10760 187.2
[M+H-H2O]+ 351.14170 171.9
[M+HCOO]- 413.14264 194.5
[M+CH3COO]- 427.15829 216.8
[M+Na-2H]- 389.11911 180.3
[M]+ 368.14389 183.2
[M]- 368.14499 183.2
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.