CID 16186542

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

Structural Information

Molecular Formula
C82H95N27O38P6S
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(=S)(O)OC
InChI
InChI=1S/C82H95N27O38P6S/c1-38-22-104(82(115)103-73(38)110)56-16-44(50(136-56)26-128-23-41-13-14-42(129-24-39-9-5-3-6-10-39)43(15-41)130-25-40-11-7-4-8-12-40)142-148(116,117)131-28-52-46(18-58(138-52)106-34-91-63-69(106)95-78(84)99-74(63)111)145-150(120,121)133-30-54-48(20-60(140-54)108-36-93-65-71(108)97-80(86)101-76(65)113)146-151(122,123)134-29-53-47(19-59(139-53)107-35-92-64-70(107)96-79(85)100-75(64)112)144-149(118,119)132-27-51-45(17-57(137-51)105-33-90-62-67(83)88-32-89-68(62)105)143-152(124,125)135-31-55-49(147-153(126,154)127-2)21-61(141-55)109-37-94-66-72(109)98-81(87)102-77(66)114/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,126,154)(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+,153?/m0/s1
InChIKey
RHBHKDADHIJFIC-NOVYETMPSA-N
Compound name
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy(methoxy)phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[3,4-bis(phenylmethoxy)phenyl]methoxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2283.4478 Da
Monoisotopic Mass

-6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2284.4551 240.2
[M+Na]+ 2306.4370 251.6
[M-H]- 2282.4405 240.6
[M+NH4]+ 2301.4816 244.3
[M+K]+ 2322.4110 247.5
[M+H-H2O]+ 2266.4451 239.2
[M+HCOO]- 2328.4460 245.2
[M+CH3COO]- 2342.4617 246.9
[M+Na-2H]- 2304.4225 249.6
[M]+ 2283.4473 250.9
[M]- 2283.4483 250.9
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.