CID 118753188

Chembl3526912

Structural Information

Molecular Formula
C20H23ClN6O8
SMILES
CC1=C(C(=CN=C1CN2C=NC3=C2N=C(N=C3Cl)N)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)OC
InChI
InChI=1S/C20H23ClN6O8/c1-7-9(4-27-6-24-10-16(21)25-20(22)26-17(10)27)23-3-8(14(7)33-2)5-34-19-13(30)11(28)12(29)15(35-19)18(31)32/h3,6,11-13,15,19,28-30H,4-5H2,1-2H3,(H,31,32)(H2,22,25,26)/t11-,12-,13+,15-,19+/m0/s1
InChIKey
YZCVATBMJUREPD-NCWRXXFHSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[6-[(2-amino-6-chloropurin-9-yl)methyl]-4-methoxy-5-methylpyridin-3-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

510.1266 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.13388 219.8
[M+Na]+ 533.11582 231.0
[M+NH4]+ 528.16042 220.2
[M+K]+ 549.08976 231.6
[M-H]- 509.11932 220.6
[M+Na-2H]- 531.10127 219.2
[M]+ 510.12605 221.3
[M]- 510.12715 221.3
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.