CID 135434850

2-propargyl-9-(.beta.-d-ribofuranosyl)hypoxanthine

Structural Information

Molecular Formula
C13H14N4O6
SMILES
C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)C#CCO
InChI
InChI=1S/C13H14N4O6/c18-3-1-2-7-15-11-8(12(22)16-7)14-5-17(11)13-10(21)9(20)6(4-19)23-13/h5-6,9-10,13,18-21H,3-4H2,(H,15,16,22)/t6-,9-,10-,13-/m1/s1
InChIKey
ORWXJIFYHXCFJG-ZRFIDHNTSA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(3-hydroxyprop-1-ynyl)-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.09134 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.09862 168.7
[M+Na]+ 345.08056 179.5
[M-H]- 321.08406 164.2
[M+NH4]+ 340.12516 176.0
[M+K]+ 361.05450 174.0
[M+H-H2O]+ 305.08860 154.6
[M+HCOO]- 367.08954 175.3
[M+CH3COO]- 381.10519 175.6
[M+Na-2H]- 343.06601 166.7
[M]+ 322.09079 163.2
[M]- 322.09189 163.2
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.