CID 476111

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

Structural Information

Molecular Formula
C15H22N8O5S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)[C@@H](CSCCN)N)O)N
InChI
InChI=1S/C15H22N8O5S/c16-1-2-29-3-6(17)13(25)22-7-9(24)14(28-10(7)15(26)27)23-5-21-8-11(18)19-4-20-12(8)23/h4-7,9-10,14,24H,1-3,16-17H2,(H,22,25)(H,26,27)(H2,18,19,20)/t6-,7+,9-,10+,14-/m1/s1
InChIKey
WNUMXYJEWHCTFR-JNDNULBBSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(2-aminoethylsulfanyl)propanoyl]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

426.1434 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15068 191.5
[M+Na]+ 449.13262 196.3
[M-H]- 425.13612 192.6
[M+NH4]+ 444.17722 196.8
[M+K]+ 465.10656 194.0
[M+H-H2O]+ 409.14066 183.8
[M+HCOO]- 471.14160 202.2
[M+CH3COO]- 485.15725 231.4
[M+Na-2H]- 447.11807 188.8
[M]+ 426.14285 191.9
[M]- 426.14395 191.9
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.