CID 15956343

({2-[(2s,4s)-2,4-dimethyl-4-(methylthiomethoxy)oxolan-2-yl]acetyl}phosphinyloxy)(hydroxyphosphoryl) [(2s,5r)-5-(6-aminopurin-9-yl)(2-2,5-dihydrofuryl)]methyl hydrogen phosphate

Structural Information

Molecular Formula
C20H27N5O5S
SMILES
C[C@@]1(CC(OC1)(C)CC(=O)OC[C@@H]2C=C[C@@H](O2)N3C=NC4=C(N=CN=C43)N)OCSC
InChI
InChI=1S/C20H27N5O5S/c1-19(8-20(2,9-28-19)29-12-31-3)6-15(26)27-7-13-4-5-14(30-13)25-11-24-16-17(21)22-10-23-18(16)25/h4-5,10-11,13-14H,6-9,12H2,1-3H3,(H2,21,22,23)/t13-,14+,19?,20-/m0/s1
InChIKey
CASFZJUIHWLGSC-JUMJFMMLSA-N
Compound name
[(2S,5R)-5-(6-aminopurin-9-yl)-2,5-dihydrofuran-2-yl]methyl 2-[(4S)-2,4-dimethyl-4-(methylsulfanylmethoxy)oxolan-2-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.17328 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.18056 197.1
[M+Na]+ 472.16250 206.0
[M-H]- 448.16600 205.2
[M+NH4]+ 467.20710 208.8
[M+K]+ 488.13644 205.8
[M+H-H2O]+ 432.17054 191.2
[M+HCOO]- 494.17148 209.7
[M+CH3COO]- 508.18713 206.8
[M+Na-2H]- 470.14795 195.4
[M]+ 449.17273 206.7
[M]- 449.17383 206.7
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.