CID 49862683

Chembl1209730

Structural Information

Molecular Formula
C28H35N6O9P
SMILES
CCCOC(=O)[C@H](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/C28H35N6O9P/c1-5-13-40-25(36)16(2)33-44(38,43-19-12-8-10-17-9-6-7-11-18(17)19)41-14-20-22(35)28(3,37)26(42-20)34-15-30-21-23(34)31-27(29)32-24(21)39-4/h6-12,15-16,20,22,26,35,37H,5,13-14H2,1-4H3,(H,33,38)(H2,29,31,32)/t16-,20+,22+,26+,28+,44?/m0/s1
InChIKey
YETVNKZUGVEWHF-KFHKAUHRSA-N
Compound name
propyl (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

630.22034 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.22762 238.3
[M+Na]+ 653.20956 237.2
[M-H]- 629.21306 226.1
[M+NH4]+ 648.25416 237.7
[M+K]+ 669.18350 241.8
[M+H-H2O]+ 613.21760 226.4
[M+HCOO]- 675.21854 233.7
[M+CH3COO]- 689.23419 266.6
[M+Na-2H]- 651.19501 233.7
[M]+ 630.21979 244.5
[M]- 630.22089 244.5
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.