CID 476108

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

Structural Information

Molecular Formula
C19H21N7O5S
SMILES
C1=CC=C(C=C1)SCC(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/C19H21N7O5S/c20-10(6-32-9-4-2-1-3-5-9)17(28)25-11-13(27)18(31-14(11)19(29)30)26-8-24-12-15(21)22-7-23-16(12)26/h1-5,7-8,10-11,13-14,18,27H,6,20H2,(H,25,28)(H,29,30)(H2,21,22,23)/t10?,11-,13+,14-,18+/m0/s1
InChIKey
IQLOCAPYHGIBAN-KOFNTXMLSA-N
Compound name
(2S,3S,4R,5R)-3-[(2-amino-3-phenylsulfanylpropanoyl)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

459.13248 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.13976 199.3
[M+Na]+ 482.12170 204.8
[M-H]- 458.12520 204.1
[M+NH4]+ 477.16630 203.5
[M+K]+ 498.09564 201.5
[M+H-H2O]+ 442.12974 191.4
[M+HCOO]- 504.13068 209.9
[M+CH3COO]- 518.14633 206.0
[M+Na-2H]- 480.10715 197.1
[M]+ 459.13193 200.6
[M]- 459.13303 200.6
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.