CID 476115

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

Structural Information

Molecular Formula
C17H25N7O5S
SMILES
CC(C)SCC[C@@H](C(=O)N[C@H]1[C@H]([C@@H](O[C@@H]1C(=O)O)N2C=NC3=C(N=CN=C32)N)O)N
InChI
InChI=1S/C17H25N7O5S/c1-7(2)30-4-3-8(18)15(26)23-9-11(25)16(29-12(9)17(27)28)24-6-22-10-13(19)20-5-21-14(10)24/h5-9,11-12,16,25H,3-4,18H2,1-2H3,(H,23,26)(H,27,28)(H2,19,20,21)/t8-,9-,11+,12-,16+/m0/s1
InChIKey
ADEIOQVSSLOEKA-UVIICUSPSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-4-propan-2-ylsulfanylbutanoyl]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

439.1638 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17108 199.4
[M+Na]+ 462.15302 204.0
[M-H]- 438.15652 200.7
[M+NH4]+ 457.19762 204.7
[M+K]+ 478.12696 202.0
[M+H-H2O]+ 422.16106 192.1
[M+HCOO]- 484.16200 208.0
[M+CH3COO]- 498.17765 232.7
[M+Na-2H]- 460.13847 194.5
[M]+ 439.16325 201.5
[M]- 439.16435 201.5
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.