CID 49862687

Chembl1209735

Structural Information

Molecular Formula
C31H41N6O9P
SMILES
C[C@@H](C(=O)OCCC(C)(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=NC3=C2N=C(N=C3OC)N)(C)O)O)OC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C31H41N6O9P/c1-18(27(39)43-15-14-30(2,3)4)36-47(41,46-21-13-9-11-19-10-7-8-12-20(19)21)44-16-22-24(38)31(5,40)28(45-22)37-17-33-23-25(37)34-29(32)35-26(23)42-6/h7-13,17-18,22,24,28,38,40H,14-16H2,1-6H3,(H,36,41)(H2,32,34,35)/t18-,22+,24+,28+,31+,47?/m0/s1
InChIKey
JHGIECDRKRVVFM-NSLZILBFSA-N
Compound name
3,3-dimethylbutyl (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]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

672.2673 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.27458 238.2
[M+Na]+ 695.25652 245.9
[M-H]- 671.26002 234.8
[M+NH4]+ 690.30112 240.1
[M+K]+ 711.23046 237.7
[M+H-H2O]+ 655.26456 221.0
[M+HCOO]- 717.26550 241.8
[M+CH3COO]- 731.28115 274.6
[M+Na-2H]- 693.24197 241.8
[M]+ 672.26675 253.1
[M]- 672.26785 253.1
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.