CID 476114

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-cyclohex-2-en-1-ylsulfanyl-propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C19H25N7O5S
SMILES
C1CC=CC(C1)SC[C@H](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/C19H25N7O5S/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/h2,4,7-11,13-14,18,27H,1,3,5-6,20H2,(H,25,28)(H,29,30)(H2,21,22,23)/t9?,10-,11+,13-,14+,18-/m1/s1
InChIKey
NGZJWTKUTHPUDZ-USFPKBFLSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-cyclohex-2-en-1-ylsulfanylpropanoyl]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

463.1638 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.17108 200.1
[M+Na]+ 486.15302 203.6
[M-H]- 462.15652 203.9
[M+NH4]+ 481.19762 203.9
[M+K]+ 502.12696 200.8
[M+H-H2O]+ 446.16106 192.3
[M+HCOO]- 508.16200 207.9
[M+CH3COO]- 522.17765 205.8
[M+Na-2H]- 484.13847 196.3
[M]+ 463.16325 198.8
[M]- 463.16435 198.8
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.