CID 123674

35899-54-8

Structural Information

Molecular Formula
C14H21N5O3S
SMILES
CC(C)CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1
InChIKey
JDDUQGRUPLKDNT-IDTAVKCVSA-N
Compound name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

46
References

237
Patents

339.1365 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14378 177.8
[M+Na]+ 362.12572 187.3
[M-H]- 338.12922 179.6
[M+NH4]+ 357.17032 189.0
[M+K]+ 378.09966 183.6
[M+H-H2O]+ 322.13376 171.0
[M+HCOO]- 384.13470 188.4
[M+CH3COO]- 398.15035 187.4
[M+Na-2H]- 360.11117 174.6
[M]+ 339.13595 181.7
[M]- 339.13705 181.7
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

patents stripe