CID 504735

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

Structural Information

Molecular Formula
C12H16N4O5
SMILES
C=CC1NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H16N4O5/c1-2-6-14-10-7(11(20)15-6)13-4-16(10)12-9(19)8(18)5(3-17)21-12/h2,4-6,8-9,12,14,17-19H,1,3H2,(H,15,20)/t5-,6?,8-,9-,12-/m1/s1
InChIKey
PSDFNHAKJVSNHO-MDSCUQPFSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethenyl-2,3-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.11206 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.11934 170.2
[M+Na]+ 319.10128 177.8
[M-H]- 295.10478 167.5
[M+NH4]+ 314.14588 180.2
[M+K]+ 335.07522 173.0
[M+H-H2O]+ 279.10932 163.4
[M+HCOO]- 341.11026 178.2
[M+CH3COO]- 355.12591 192.2
[M+Na-2H]- 317.08673 166.8
[M]+ 296.11151 165.2
[M]- 296.11261 165.2
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.