CID 476130

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

Structural Information

Molecular Formula
C16H19N9O5S
SMILES
C1=C(SC(=N1)N)CC(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/C16H19N9O5S/c17-6(1-5-2-20-16(19)31-5)13(27)24-7-9(26)14(30-10(7)15(28)29)25-4-23-8-11(18)21-3-22-12(8)25/h2-4,6-7,9-10,14,26H,1,17H2,(H2,19,20)(H,24,27)(H,28,29)(H2,18,21,22)/t6?,7-,9+,10-,14+/m0/s1
InChIKey
WJLAYHFHJATXNX-BBPPFYQOSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-(2-amino-1,3-thiazol-5-yl)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

449.123 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.13028 193.2
[M+Na]+ 472.11222 199.5
[M-H]- 448.11572 198.5
[M+NH4]+ 467.15682 198.3
[M+K]+ 488.08616 197.6
[M+H-H2O]+ 432.12026 186.7
[M+HCOO]- 494.12120 205.0
[M+CH3COO]- 508.13685 200.5
[M+Na-2H]- 470.09767 189.6
[M]+ 449.12245 194.2
[M]- 449.12355 194.2
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.