CID 49862758

Chembl1209810

Structural Information

Molecular Formula
C32H43N6O9PS
SMILES
C[C@]1([C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(N=C3OC)N)COP(=O)(N[C@@H](CCSC)C(=O)OCC(C)(C)C)OC4=CC=CC5=CC=CC=C54)O)O
InChI
InChI=1S/C32H43N6O9PS/c1-31(2,3)17-44-28(40)21(14-15-49-6)37-48(42,47-22-13-9-11-19-10-7-8-12-20(19)22)45-16-23-25(39)32(4,41)29(46-23)38-18-34-24-26(38)35-30(33)36-27(24)43-5/h7-13,18,21,23,25,29,39,41H,14-17H2,1-6H3,(H,37,42)(H2,33,35,36)/t21-,23+,25+,29+,32+,48?/m0/s1
InChIKey
OUSSGHHGVWJNKP-FMRYAGTPSA-N
Compound name
2,2-dimethylpropyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

718.255 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.26228 246.2
[M+Na]+ 741.24422 255.9
[M-H]- 717.24772 243.4
[M+NH4]+ 736.28882 249.0
[M+K]+ 757.21816 246.3
[M+H-H2O]+ 701.25226 229.9
[M+HCOO]- 763.25320 250.5
[M+CH3COO]- 777.26885 279.9
[M+Na-2H]- 739.22967 250.1
[M]+ 718.25445 265.8
[M]- 718.25555 265.8
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.