CID 504734

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

Structural Information

Molecular Formula
C13H20N4O6
SMILES
CC(CC1NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C13H20N4O6/c1-5(19)2-7-15-11-8(12(22)16-7)14-4-17(11)13-10(21)9(20)6(3-18)23-13/h4-7,9-10,13,15,18-21H,2-3H2,1H3,(H,16,22)/t5?,6-,7?,9-,10-,13-/m1/s1
InChIKey
NKSAHWSHWFYDIZ-HZPYULPISA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-hydroxypropyl)-2,3-dihydro-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.13828 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14556 177.3
[M+Na]+ 351.12750 183.0
[M-H]- 327.13100 173.4
[M+NH4]+ 346.17210 185.2
[M+K]+ 367.10144 179.4
[M+H-H2O]+ 311.13554 170.7
[M+HCOO]- 373.13648 182.4
[M+CH3COO]- 387.15213 197.4
[M+Na-2H]- 349.11295 172.3
[M]+ 328.13773 172.5
[M]- 328.13883 172.5
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.