CID 481527

4'-ethynyl-2'-deoxyadenosine

Structural Information

Molecular Formula
C12H13N5O3
SMILES
C#C[C@]1([C@H](C[C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)CO
InChI
InChI=1S/C12H13N5O3/c1-2-12(4-18)7(19)3-8(20-12)17-6-16-9-10(13)14-5-15-11(9)17/h1,5-8,18-19H,3-4H2,(H2,13,14,15)/t7-,8+,12+/m0/s1
InChIKey
HMIGVKANVVLEOA-JOAULVNJSA-N
Compound name
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

71
Patents

275.10184 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.10912 156.8
[M+Na]+ 298.09106 168.7
[M-H]- 274.09456 155.1
[M+NH4]+ 293.13566 168.8
[M+K]+ 314.06500 163.0
[M+H-H2O]+ 258.09910 141.9
[M+HCOO]- 320.10004 167.8
[M+CH3COO]- 334.11569 165.7
[M+Na-2H]- 296.07651 158.5
[M]+ 275.10129 151.1
[M]- 275.10239 151.1
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

patents stripe