CID 135511169

[(3ar,4r,6r,6ar)-4-(2-amino-6-oxo-1h-purin-9-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid

Structural Information

Molecular Formula
C17H18N5O8P
SMILES
C1=CC=C(C=C1)C2(O[C@@H]3[C@H](O[C@H]([C@@H]3O2)N4C=NC5=C4N=C(NC5=O)N)CO)P(=O)(O)O
InChI
InChI=1S/C17H18N5O8P/c18-16-20-13-10(14(24)21-16)19-7-22(13)15-12-11(9(6-23)28-15)29-17(30-12,31(25,26)27)8-4-2-1-3-5-8/h1-5,7,9,11-12,15,23H,6H2,(H2,25,26,27)(H3,18,20,21,24)/t9-,11-,12-,15-,17?/m1/s1
InChIKey
PDMHHHKEFMNCIK-FDGLDMCPSA-N
Compound name
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-6-(hydroxymethyl)-2-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.0893 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.09658 195.8
[M+Na]+ 474.07852 202.9
[M-H]- 450.08202 200.3
[M+NH4]+ 469.12312 201.2
[M+K]+ 490.05246 203.5
[M+H-H2O]+ 434.08656 188.1
[M+HCOO]- 496.08750 209.8
[M+CH3COO]- 510.10315 203.5
[M+Na-2H]- 472.06397 194.5
[M]+ 451.08875 197.8
[M]- 451.08985 197.8
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.