CID 16186539

5'-(3,4-dibenzyloxybenzyl-d(tgggag)-3'-phosphate, (2-chloro)phenyl ester

Structural Information

Molecular Formula
C87H96ClN27O39P6
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=C1Cl
InChI
InChI=1S/C87H96ClN27O39P6/c1-41-25-110(87(121)109-78(41)116)61-19-49(55(142-61)29-134-26-44-16-17-47(135-27-42-10-4-2-5-11-42)48(18-44)136-28-43-12-6-3-7-13-43)149-155(122,123)137-31-57-51(21-63(144-57)112-37-97-68-74(112)101-83(90)105-79(68)117)152-157(126,127)139-33-59-53(23-65(146-59)114-39-99-70-76(114)103-85(92)107-81(70)119)153-158(128,129)140-32-58-52(22-64(145-58)113-38-98-69-75(113)102-84(91)106-80(69)118)151-156(124,125)138-30-56-50(20-62(143-56)111-36-96-67-72(89)94-35-95-73(67)111)150-159(130,131)141-34-60-54(154-160(132,133)148-46-15-9-8-14-45(46)88)24-66(147-60)115-40-100-71-77(115)104-86(93)108-82(71)120/h2-18,25,35-40,49-66H,19-24,26-34H2,1H3,(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H2,89,94,95)(H,109,116,121)(H3,90,101,105,117)(H3,91,102,106,118)(H3,92,103,107,119)(H3,93,104,108,120)/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62?,63+,64+,65+,66+/m0/s1
InChIKey
QKYNIRHWJMEASA-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] (2-chlorophenyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2363.4473 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2364.4546 230.7
[M+Na]+ 2386.4365 241.3
[M-H]- 2362.4400 231.4
[M+NH4]+ 2381.4811 234.6
[M+K]+ 2402.4105 237.6
[M+H-H2O]+ 2346.4446 229.6
[M+HCOO]- 2408.4455 235.8
[M+CH3COO]- 2422.4612 237.7
[M+Na-2H]- 2384.4220 242.0
[M]+ 2363.4468 240.7
[M]- 2363.4478 240.7
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.