CID 49862686

Chembl1209733

Structural Information

Molecular Formula
C30H37N6O9P
SMILES
C[C@@H](C(=O)OC1CCCC1)NP(=O)(OC[C@@H]2[C@H]([C@@]([C@@H](O2)N3C=NC4=C3N=C(N=C4OC)N)(C)O)O)OC5=CC=CC6=CC=CC=C65
InChI
InChI=1S/C30H37N6O9P/c1-17(27(38)43-19-11-5-6-12-19)35-46(40,45-21-14-8-10-18-9-4-7-13-20(18)21)42-15-22-24(37)30(2,39)28(44-22)36-16-32-23-25(36)33-29(31)34-26(23)41-3/h4,7-10,13-14,16-17,19,22,24,28,37,39H,5-6,11-12,15H2,1-3H3,(H,35,40)(H2,31,33,34)/t17-,22+,24+,28+,30+,46?/m0/s1
InChIKey
BBKRFCWFPOAKNE-WDNXDORSSA-N
Compound name
cyclopentyl (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

656.23596 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.24324 232.9
[M+Na]+ 679.22518 240.0
[M-H]- 655.22868 229.8
[M+NH4]+ 674.26978 234.9
[M+K]+ 695.19912 237.7
[M+H-H2O]+ 639.23322 215.2
[M+HCOO]- 701.23416 236.6
[M+CH3COO]- 715.24981 268.9
[M+Na-2H]- 677.21063 233.4
[M]+ 656.23541 246.7
[M]- 656.23651 246.7
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.