CID 6912017

1-[(2r,4s,5r)-4-[[(2r,3s,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl]oxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione

Structural Information

Molecular Formula
C19H24N7O9PS
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=CC(=O)NC5=O)O
InChI
InChI=1S/C19H24N7O9PS/c20-17-16-18(22-7-21-17)26(8-23-16)14-3-9(28)12(34-14)6-32-36(31,37)35-10-4-15(33-11(10)5-27)25-2-1-13(29)24-19(25)30/h1-2,7-12,14-15,27-28H,3-6H2,(H,31,37)(H2,20,21,22)(H,24,29,30)/t9-,10-,11+,12+,14+,15+,36?/m0/s1
InChIKey
RXOSXKBTTQSYCU-GIVOTTETSA-N
Compound name
1-[(2R,4S,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

557.1094 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.11668 213.2
[M+Na]+ 580.09862 219.8
[M-H]- 556.10212 204.9
[M+NH4]+ 575.14322 213.6
[M+K]+ 596.07256 218.0
[M+H-H2O]+ 540.10666 205.6
[M+HCOO]- 602.10760 215.7
[M+CH3COO]- 616.12325 241.6
[M+Na-2H]- 578.08407 204.7
[M]+ 557.10885 219.6
[M]- 557.10995 219.6
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.