CID 476110

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

Structural Information

Molecular Formula
C16H22N8O6S
SMILES
CC(=O)NCSC[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/C16H22N8O6S/c1-6(25)22-5-31-2-7(17)14(27)23-8-10(26)15(30-11(8)16(28)29)24-4-21-9-12(18)19-3-20-13(9)24/h3-4,7-8,10-11,15,26H,2,5,17H2,1H3,(H,22,25)(H,23,27)(H,28,29)(H2,18,19,20)/t7-,8+,10-,11+,15-/m1/s1
InChIKey
NXDXZYGXRFOBCW-PSVQQHBKSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-3-(acetamidomethylsulfanyl)-2-aminopropanoyl]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

454.1383 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14558 198.4
[M+Na]+ 477.12752 202.2
[M-H]- 453.13102 199.9
[M+NH4]+ 472.17212 202.5
[M+K]+ 493.10146 200.9
[M+H-H2O]+ 437.13556 190.8
[M+HCOO]- 499.13650 208.7
[M+CH3COO]- 513.15215 236.8
[M+Na-2H]- 475.11297 195.7
[M]+ 454.13775 200.0
[M]- 454.13885 200.0
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.