CID 476123

(2s,3s,4r,5r)-3-[[(2s)-2-amino-3-[(5-methyl-1h-imidazol-4-yl)methylsulfanyl]propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid

Structural Information

Molecular Formula
C18H23N9O5S
SMILES
CC1=C(N=CN1)CSC[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/C18H23N9O5S/c1-7-9(22-4-21-7)3-33-2-8(19)16(29)26-10-12(28)17(32-13(10)18(30)31)27-6-25-11-14(20)23-5-24-15(11)27/h4-6,8,10,12-13,17,28H,2-3,19H2,1H3,(H,21,22)(H,26,29)(H,30,31)(H2,20,23,24)/t8-,10+,12-,13+,17-/m1/s1
InChIKey
KUFSHUNQYJJSEW-RBQOAMNJSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]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

477.1543 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.16158 202.2
[M+Na]+ 500.14352 208.1
[M-H]- 476.14702 205.4
[M+NH4]+ 495.18812 204.9
[M+K]+ 516.11746 205.2
[M+H-H2O]+ 460.15156 195.6
[M+HCOO]- 522.15250 210.4
[M+CH3COO]- 536.16815 208.1
[M+Na-2H]- 498.12897 196.8
[M]+ 477.15375 204.0
[M]- 477.15485 204.0
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.