CID 16186538

5'-(3,4-dibenzyloxybenzyl-d(tgggag)-3'-phosphate, phenyl ester

Structural Information

Molecular Formula
C87H97N27O39P6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(O)OC[C@@H]6[C@H](C[C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OC[C@@H]9[C@H](C[C@@H](O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC1=CC=CC=C1
InChI
InChI=1S/C87H97N27O39P6/c1-42-26-109(87(120)108-78(42)115)61-20-49(55(141-61)30-133-27-45-17-18-47(134-28-43-11-5-2-6-12-43)48(19-45)135-29-44-13-7-3-8-14-44)148-154(121,122)136-32-57-51(22-63(143-57)111-38-96-68-74(111)100-83(89)104-79(68)116)151-156(125,126)138-34-59-53(24-65(145-59)113-40-98-70-76(113)102-85(91)106-81(70)118)152-157(127,128)139-33-58-52(23-64(144-58)112-39-97-69-75(112)101-84(90)105-80(69)117)150-155(123,124)137-31-56-50(21-62(142-56)110-37-95-67-72(88)93-36-94-73(67)110)149-158(129,130)140-35-60-54(153-159(131,132)147-46-15-9-4-10-16-46)25-66(146-60)114-41-99-71-77(114)103-86(92)107-82(71)119/h2-19,26,36-41,49-66H,20-25,27-35H2,1H3,(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,88,93,94)(H,108,115,120)(H3,89,100,104,116)(H3,90,101,105,117)(H3,91,102,106,118)(H3,92,103,107,119)/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62?,63+,64+,65+,66+/m0/s1
InChIKey
SXLOGUHTBSURJO-WVIZAJBOSA-N
Compound name
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] phenyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2329.4863 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2330.4936 231.7
[M+Na]+ 2352.4755 242.3
[M-H]- 2328.4790 232.3
[M+NH4]+ 2347.5201 235.6
[M+K]+ 2368.4495 238.6
[M+H-H2O]+ 2312.4836 230.5
[M+HCOO]- 2374.4845 236.8
[M+CH3COO]- 2388.5002 238.6
[M+Na-2H]- 2350.4610 242.6
[M]+ 2329.4858 241.8
[M]- 2329.4868 241.8
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.