CID 476119

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

Structural Information

Molecular Formula
C15H19N7O7S
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](CSCC(=O)O)N)O)N
InChI
InChI=1S/C15H19N7O7S/c16-5(1-30-2-6(23)24)13(26)21-7-9(25)14(29-10(7)15(27)28)22-4-20-8-11(17)18-3-19-12(8)22/h3-5,7,9-10,14,25H,1-2,16H2,(H,21,26)(H,23,24)(H,27,28)(H2,17,18,19)/t5-,7+,9-,10+,14-/m1/s1
InChIKey
OULLRAVNGRPDCY-RSPPKOKASA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(carboxymethylsulfanyl)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

441.10666 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.11394 193.4
[M+Na]+ 464.09588 197.7
[M-H]- 440.09938 193.8
[M+NH4]+ 459.14048 197.5
[M+K]+ 480.06982 196.5
[M+H-H2O]+ 424.10392 186.5
[M+HCOO]- 486.10486 201.8
[M+CH3COO]- 500.12051 229.7
[M+Na-2H]- 462.08133 190.0
[M]+ 441.10611 195.1
[M]- 441.10721 195.1
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.