CID 16186541

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

Structural Information

Molecular Formula
C82H95N27O39P6
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)OC
InChI
InChI=1S/C82H95N27O39P6/c1-38-22-104(82(115)103-73(38)110)56-16-44(50(137-56)26-129-23-41-13-14-42(130-24-39-9-5-3-6-10-39)43(15-41)131-25-40-11-7-4-8-12-40)144-150(118,119)133-29-53-47(19-59(140-53)107-35-92-64-70(107)96-79(85)100-75(64)112)147-153(124,125)135-31-55-49(21-61(142-55)109-37-94-66-72(109)98-81(87)102-77(66)114)148-154(126,127)136-30-54-48(20-60(141-54)108-36-93-65-71(108)97-80(86)101-76(65)113)146-152(122,123)134-28-52-46(18-57(138-52)105-33-90-62-67(83)88-32-89-68(62)105)145-151(120,121)132-27-51-45(143-149(116,117)128-2)17-58(139-51)106-34-91-63-69(106)95-78(84)99-74(63)111/h3-15,22,32-37,44-61H,16-21,23-31H2,1-2H3,(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H2,83,88,89)(H,103,110,115)(H3,84,95,99,111)(H3,85,96,100,112)(H3,86,97,101,113)(H3,87,98,102,114)/t44-,45-,46-,47-,48-,49-,50+,51+,52+,53+,54+,55+,56+,57?,58+,59+,60+,61+/m0/s1
InChIKey
OWRXWQDLUZMHGA-UMDGWBLUSA-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] methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2267.4707 Da
Monoisotopic Mass

-8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2268.4780 236.0
[M+Na]+ 2290.4599 246.6
[M-H]- 2266.4634 236.3
[M+NH4]+ 2285.5045 239.7
[M+K]+ 2306.4339 243.0
[M+H-H2O]+ 2250.4680 234.8
[M+HCOO]- 2312.4689 240.7
[M+CH3COO]- 2326.4846 242.6
[M+Na-2H]- 2288.4454 245.6
[M]+ 2267.4702 245.0
[M]- 2267.4712 245.0
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.