CID 504736

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

Structural Information

Molecular Formula
C12H18N4O7
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(NC2=O)C(CO)O
InChI
InChI=1S/C12H18N4O7/c17-1-4(19)9-14-10-6(11(22)15-9)13-3-16(10)12-8(21)7(20)5(2-18)23-12/h3-5,7-9,12,14,17-21H,1-2H2,(H,15,22)/t4?,5-,7-,8-,9?,12-/m1/s1
InChIKey
OPIZSWANRPIKAU-UBHLZSEWSA-N
Compound name
2-(1,2-dihydroxyethyl)-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

330.11755 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.12483 175.0
[M+Na]+ 353.10677 180.3
[M-H]- 329.11027 170.0
[M+NH4]+ 348.15137 181.9
[M+K]+ 369.08071 177.0
[M+H-H2O]+ 313.11481 168.6
[M+HCOO]- 375.11575 179.1
[M+CH3COO]- 389.13140 195.3
[M+Na-2H]- 351.09222 170.5
[M]+ 330.11700 169.6
[M]- 330.11810 169.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.