CID 476113

(2s,3s,4r,5r)-3-[(2-amino-4-phenylsulfanyl-butanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C20H23N7O5S
SMILES
C1=CC=C(C=C1)SCCC(C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI
InChI=1S/C20H23N7O5S/c21-11(6-7-33-10-4-2-1-3-5-10)18(29)26-12-14(28)19(32-15(12)20(30)31)27-9-25-13-16(22)23-8-24-17(13)27/h1-5,8-9,11-12,14-15,19,28H,6-7,21H2,(H,26,29)(H,30,31)(H2,22,23,24)/t11?,12-,14+,15-,19+/m0/s1
InChIKey
PWUULHXJJJVHPT-XBIMBOPSSA-N
Compound name
(2S,3S,4R,5R)-3-[(2-amino-4-phenylsulfanylbutanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

473.14813 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.15541 203.1
[M+Na]+ 496.13735 208.1
[M-H]- 472.14085 207.8
[M+NH4]+ 491.18195 206.7
[M+K]+ 512.11129 204.7
[M+H-H2O]+ 456.14539 195.1
[M+HCOO]- 518.14633 213.4
[M+CH3COO]- 532.16198 209.4
[M+Na-2H]- 494.12280 200.5
[M]+ 473.14758 204.7
[M]- 473.14868 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.