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]+ 293.088056 161.3
[M+Na]+ 315.069998 173.2
[M-H]- 291.073504 158.0
[M+NH4]+ 310.114603 170.3
[M+K]+ 331.043938 167.7
[M+H-H2O]+ 275.078040 147.2
[M+HCOO]- 337.078981 169.4
[M+CH3COO]- 351.094631 169.4
[M+Na-2H]- 313.055446 160.0
[M]+ 292.08023142 156.0
[M]- 292.08132858 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.