CID 476126

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

Structural Information

Molecular Formula
C15H18N10O5S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)C(CC4=NSC(=N4)N)N)O)N
InChI
InChI=1S/C15H18N10O5S/c16-4(1-5-22-15(18)31-24-5)12(27)23-6-8(26)13(30-9(6)14(28)29)25-3-21-7-10(17)19-2-20-11(7)25/h2-4,6,8-9,13,26H,1,16H2,(H,23,27)(H,28,29)(H2,17,19,20)(H2,18,22,24)/t4?,6-,8+,9-,13+/m0/s1
InChIKey
UTRRXOQJQVYLBL-VLRZWICYSA-N
Compound name
(2S,3S,4R,5R)-3-[[2-amino-3-(5-amino-1,2,4-thiadiazol-3-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

450.11823 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.12551 192.1
[M+Na]+ 473.10745 198.8
[M-H]- 449.11095 196.6
[M+NH4]+ 468.15205 196.0
[M+K]+ 489.08139 196.9
[M+H-H2O]+ 433.11549 185.4
[M+HCOO]- 495.11643 203.1
[M+CH3COO]- 509.13208 199.1
[M+Na-2H]- 471.09290 188.8
[M]+ 450.11768 193.2
[M]- 450.11878 193.2
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.