CID 16075078

[[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-3,4-dihydroxy-5-[1-hydroxy-3-oxo-1-(4-pyridyl)-2,7a-dihydropyrrolo[3,4-c]pyridin-5-yl]tetrahydrofuran-2-yl]methyl hydrogen phosphate

Structural Information

Molecular Formula
C27H33N8O18P3
SMILES
C1=CN(C=C2C1C(NC2=O)(C3=CC=NC=C3)O)[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)OP(=O)(O)O)O)O)O
InChI
InChI=1S/C27H33N8O18P3/c28-22-17-23(31-10-30-22)35(11-32-17)26-21(52-54(41,42)43)19(37)16(51-26)9-49-56(46,47)53-55(44,45)48-8-15-18(36)20(38)25(50-15)34-6-3-14-13(7-34)24(39)33-27(14,40)12-1-4-29-5-2-12/h1-7,10-11,14-16,18-21,25-26,36-38,40H,8-9H2,(H,33,39)(H,44,45)(H,46,47)(H2,28,30,31)(H2,41,42,43)/t14?,15-,16-,18-,19-,20-,21-,25-,26-,27?/m1/s1
InChIKey
JHIHWOLGXRAPKL-SJFLCBTDSA-N
Compound name
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(1-hydroxy-3-oxo-1-pyridin-4-yl-2,7a-dihydropyrrolo[3,4-c]pyridin-5-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

850.11255 Da
Monoisotopic Mass

-7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 851.11983 243.0
[M+Na]+ 873.10177 249.1
[M-H]- 849.10527 237.9
[M+NH4]+ 868.14637 243.0
[M+K]+ 889.07571 248.2
[M+H-H2O]+ 833.10981 229.1
[M+HCOO]- 895.11075 244.4
[M+CH3COO]- 909.12640 247.9
[M+Na-2H]- 871.08722 228.3
[M]+ 850.11200 237.4
[M]- 850.11310 237.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.