CID 504737

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

Structural Information

Molecular Formula
C12H18N4O6
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(NC2=O)CCO
InChI
InChI=1S/C12H18N4O6/c17-2-1-6-14-10-7(11(21)15-6)13-4-16(10)12-9(20)8(19)5(3-18)22-12/h4-6,8-9,12,14,17-20H,1-3H2,(H,15,21)/t5-,6?,8-,9-,12-/m1/s1
InChIKey
XCXGIBGDSJUFOQ-MDSCUQPFSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-hydroxyethyl)-2,3-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

314.12262 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.12990 172.8
[M+Na]+ 337.11184 179.3
[M-H]- 313.11534 168.9
[M+NH4]+ 332.15644 181.3
[M+K]+ 353.08578 175.2
[M+H-H2O]+ 297.11988 166.1
[M+HCOO]- 359.12082 179.3
[M+CH3COO]- 373.13647 193.5
[M+Na-2H]- 335.09729 169.4
[M]+ 314.12207 168.2
[M]- 314.12317 168.2
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.