CID 135445697

8-pcpt-cgmp

Structural Information

Molecular Formula
C16H15ClN5O7PS
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O
InChI
InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(28-14)5-27-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1
InChIKey
ZDJHIEHUVPCEDK-IDTAVKCVSA-N
Compound name
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

119
References

234
Patents

487.01184 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.01912 202.1
[M+Na]+ 510.00106 213.7
[M+NH4]+ 505.04566 206.8
[M+K]+ 525.97500 211.9
[M-H]- 486.00456 206.8
[M+Na-2H]- 507.98651 203.0
[M]+ 487.01129 205.5
[M]- 487.01239 205.5
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

patents stripe