CID 476158

(2s)-2-amino-n-[(2s,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxycarbamoyl)tetrahydrofuran-3-yl]-3-benzylsulfanyl-propanamide

Structural Information

Molecular Formula
C20H24N8O5S
SMILES
C1=CC=C(C=C1)CSC[C@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)NO)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C20H24N8O5S/c21-11(7-34-6-10-4-2-1-3-5-10)18(30)26-12-14(29)20(33-15(12)19(31)27-32)28-9-25-13-16(22)23-8-24-17(13)28/h1-5,8-9,11-12,14-15,20,29,32H,6-7,21H2,(H,26,30)(H,27,31)(H2,22,23,24)/t11-,12+,14-,15+,20-/m1/s1
InChIKey
MSVDVKOHDGBOPG-TXUUKVEWSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-benzylsulfanylpropanoyl]amino]-5-(6-aminopurin-9-yl)-N,4-dihydroxyoxolane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.15903 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.16631 203.8
[M+Na]+ 511.14825 207.8
[M-H]- 487.15175 208.5
[M+NH4]+ 506.19285 206.5
[M+K]+ 527.12219 204.8
[M+H-H2O]+ 471.15629 195.5
[M+HCOO]- 533.15723 215.1
[M+CH3COO]- 547.17288 241.8
[M+Na-2H]- 509.13370 202.8
[M]+ 488.15848 204.7
[M]- 488.15958 204.7
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.