CID 6475421

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

Structural Information

Molecular Formula
C16H19Cl2N7O5S
SMILES
C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)O)NC(=O)[C@@H](CSC/C(=C/Cl)/Cl)N)O)N
InChI
InChI=1S/C16H19Cl2N7O5S/c17-1-6(18)2-31-3-7(19)14(27)24-8-10(26)15(30-11(8)16(28)29)25-5-23-9-12(20)21-4-22-13(9)25/h1,4-5,7-8,10-11,15,26H,2-3,19H2,(H,24,27)(H,28,29)(H2,20,21,22)/b6-1-/t7-,8+,10-,11+,15-/m1/s1
InChIKey
KXMPPGWTSPORKD-LLSJROILSA-N
Compound name
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-[(Z)-2,3-dichloroprop-2-enyl]sulfanylpropanoyl]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

491.05453 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.06181 204.0
[M+Na]+ 514.04375 209.9
[M-H]- 490.04725 205.2
[M+NH4]+ 509.08835 208.8
[M+K]+ 530.01769 206.0
[M+H-H2O]+ 474.05179 198.2
[M+HCOO]- 536.05273 204.0
[M+CH3COO]- 550.06838 235.5
[M+Na-2H]- 512.02920 198.8
[M]+ 491.05398 208.1
[M]- 491.05508 208.1
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.