CID 135405190

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

Structural Information

Molecular Formula
C12H12N4O5
SMILES
C#CC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C12H12N4O5/c1-2-6-14-10-7(11(20)15-6)13-4-16(10)12-9(19)8(18)5(3-17)21-12/h1,4-5,8-9,12,17-19H,3H2,(H,14,15,20)/t5-,8-,9-,12-/m1/s1
InChIKey
RGNYTWVYFLRQGR-JJNLEZRASA-N
Compound name
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-ethynyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.08078 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.08806 161.3
[M+Na]+ 315.07000 173.2
[M-H]- 291.07350 158.0
[M+NH4]+ 310.11460 170.3
[M+K]+ 331.04394 167.7
[M+H-H2O]+ 275.07804 147.2
[M+HCOO]- 337.07898 169.4
[M+CH3COO]- 351.09463 169.4
[M+Na-2H]- 313.05545 160.0
[M]+ 292.08023 156.0
[M]- 292.08133 156.0
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.