CID 504741

9-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-(2-hydroxy-1-methyl-butyl)-2,3-dihydro-1h-purin-6-one

Structural Information

Molecular Formula
C15H24N4O6
SMILES
CCC(C(C)C1NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C15H24N4O6/c1-3-7(21)6(2)12-17-13-9(14(24)18-12)16-5-19(13)15-11(23)10(22)8(4-20)25-15/h5-8,10-12,15,17,20-23H,3-4H2,1-2H3,(H,18,24)/t6?,7?,8-,10-,11-,12?,15-/m1/s1
InChIKey
SVZJIZAVXVPPJJ-DJTHJWHJSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(3-hydroxypentan-2-yl)-2,3-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.1696 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.17688 185.7
[M+Na]+ 379.15882 190.2
[M-H]- 355.16232 181.6
[M+NH4]+ 374.20342 192.4
[M+K]+ 395.13276 186.8
[M+H-H2O]+ 339.16686 179.1
[M+HCOO]- 401.16780 189.2
[M+CH3COO]- 415.18345 204.3
[M+Na-2H]- 377.14427 178.8
[M]+ 356.16905 181.0
[M]- 356.17015 181.0
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.