CID 476127

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

Structural Information

Molecular Formula
C18H20N8O5
SMILES
C1=CC(=CN=C1)C[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/C18H20N8O5/c19-9(4-8-2-1-3-21-5-8)16(28)25-10-12(27)17(31-13(10)18(29)30)26-7-24-11-14(20)22-6-23-15(11)26/h1-3,5-7,9-10,12-13,17,27H,4,19H2,(H,25,28)(H,29,30)(H2,20,22,23)/t9-,10-,12+,13-,17+/m0/s1
InChIKey
HYYADBLOUCILOR-PCRWMDJRSA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.15567 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.16295 193.3
[M+Na]+ 451.14489 198.7
[M-H]- 427.14839 197.4
[M+NH4]+ 446.18949 196.4
[M+K]+ 467.11883 196.0
[M+H-H2O]+ 411.15293 183.4
[M+HCOO]- 473.15387 207.3
[M+CH3COO]- 487.16952 200.1
[M+Na-2H]- 449.13034 192.4
[M]+ 428.15512 192.2
[M]- 428.15622 192.2
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.