CID 512592

Chembl3143812

Structural Information

Molecular Formula
C15H19N5O3
SMILES
CCCC#CC1=NC2=C(N=CN=C2N1[C@H]3C[C@@H]([C@H](O3)CO)O)N
InChI
InChI=1S/C15H19N5O3/c1-2-3-4-5-11-19-13-14(16)17-8-18-15(13)20(11)12-6-9(22)10(7-21)23-12/h8-10,12,21-22H,2-3,6-7H2,1H3,(H2,16,17,18)/t9-,10+,12+/m0/s1
InChIKey
AQIRADILWKPOLR-HOSYDEDBSA-N
Compound name
(2R,3S,5R)-5-(6-amino-8-pent-1-ynylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

317.1488 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15608 170.1
[M+Na]+ 340.13802 180.4
[M-H]- 316.14152 167.9
[M+NH4]+ 335.18262 179.0
[M+K]+ 356.11196 174.6
[M+H-H2O]+ 300.14606 154.5
[M+HCOO]- 362.14700 180.0
[M+CH3COO]- 376.16265 177.6
[M+Na-2H]- 338.12347 168.5
[M]+ 317.14825 165.0
[M]- 317.14935 165.0
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.