CID 71588338

2,2-dimethylpropyl 2-[[[(2r,3r,4r,5r)-5-(2-amino-6-methoxy-purin-9-yl)-3,4-dihydroxy-4-methyl-tetrahydrofuran-2-yl]methoxy-(1-naphthyloxy)phosphoryl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C32H43N6O9P
SMILES
CC(C)C(C(=O)OCC(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/C32H43N6O9P/c1-18(2)23(28(40)44-16-31(3,4)5)37-48(42,47-21-14-10-12-19-11-8-9-13-20(19)21)45-15-22-25(39)32(6,41)29(46-22)38-17-34-24-26(38)35-30(33)36-27(24)43-7/h8-14,17-18,22-23,25,29,39,41H,15-16H2,1-7H3,(H,37,42)(H2,33,35,36)/t22-,23?,25-,29-,32-,48?/m1/s1
InChIKey
XTRXNFNJMVDMFZ-GKJHTCPNSA-N
Compound name
2,2-dimethylpropyl 2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

686.2829 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.29018 240.2
[M+Na]+ 709.27212 247.8
[M-H]- 685.27562 237.6
[M+NH4]+ 704.31672 242.4
[M+K]+ 725.24606 239.2
[M+H-H2O]+ 669.28016 222.7
[M+HCOO]- 731.28110 244.0
[M+CH3COO]- 745.29675 278.1
[M+Na-2H]- 707.25757 245.0
[M]+ 686.28235 257.5
[M]- 686.28345 257.5
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

No patent data available for this compound.