CID 3011928

(2r,3r,4s,5r)-2-(6-aminopurin-9-yl)-5-but-1-en-3-ynyl-tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C13H13N5O3
SMILES
C#CC=C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H13N5O3/c1-2-3-4-7-9(19)10(20)13(21-7)18-6-17-8-11(14)15-5-16-12(8)18/h1,3-7,9-10,13,19-20H,(H2,14,15,16)/t7-,9-,10-,13-/m1/s1
InChIKey
NORAQAPAOWOYPL-QYVSTXNMSA-N
Compound name
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-but-1-en-3-ynyloxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.10184 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10912 163.0
[M+Na]+ 310.09106 174.3
[M-H]- 286.09456 161.0
[M+NH4]+ 305.13566 172.8
[M+K]+ 326.06500 168.3
[M+H-H2O]+ 270.09910 147.7
[M+HCOO]- 332.10004 173.6
[M+CH3COO]- 346.11569 171.2
[M+Na-2H]- 308.07651 162.1
[M]+ 287.10129 156.7
[M]- 287.10239 156.7
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.