CID 456538

3',5'-dideoxy-5'-carboxy-(3'-(s-(2- thienylmethyl)-l-cysteinamido-n-yl))adenosine

Structural Information

Molecular Formula
C18H21N7O5S2
SMILES
C1=CSC(=C1)CSCC(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/C18H21N7O5S2/c19-9(5-31-4-8-2-1-3-32-8)16(27)24-10-12(26)17(30-13(10)18(28)29)25-7-23-11-14(20)21-6-22-15(11)25/h1-3,6-7,9-10,12-13,17,26H,4-5,19H2,(H,24,27)(H,28,29)(H2,20,21,22)/t9?,10-,12+,13-,17+/m0/s1
InChIKey
HUDGDKMQFRMYTL-XATSFVFISA-N
Compound name
(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[2-amino-3-(thiophen-2-ylmethylsulfanyl)propanoyl]amino]-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

479.10455 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.11183 199.1
[M+Na]+ 502.09377 205.2
[M-H]- 478.09727 204.4
[M+NH4]+ 497.13837 205.3
[M+K]+ 518.06771 202.3
[M+H-H2O]+ 462.10181 194.4
[M+HCOO]- 524.10275 206.4
[M+CH3COO]- 538.11840 206.1
[M+Na-2H]- 500.07922 195.3
[M]+ 479.10400 202.7
[M]- 479.10510 202.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.