CID 16186527

5'-trityl-d(tgggag)-3'-phosphate, 1-hydroxy-3,6,9,12,15-pentaoxaheptadecan-17-yl ester

Structural Information

Molecular Formula
C91H113N27O43P6
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=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)OCCOCCOCCOCCOCCOCCO
InChI
InChI=1S/C91H113N27O43P6/c1-48-35-113(90(125)112-81(48)120)64-29-52(58(150-64)36-143-91(49-11-5-2-6-12-49,50-13-7-3-8-14-50)51-15-9-4-10-16-51)157-163(128,129)145-39-61-55(32-67(153-61)116-45-101-72-78(116)105-87(94)109-83(72)122)160-166(134,135)148-41-63-57(34-69(155-63)118-47-103-74-80(118)107-89(96)111-85(74)124)161-167(136,137)149-40-62-56(33-68(154-62)117-46-102-73-79(117)106-88(95)110-84(73)123)159-165(132,133)147-38-60-54(30-65(151-60)114-43-99-70-75(92)97-42-98-76(70)114)158-164(130,131)146-37-59-53(31-66(152-59)115-44-100-71-77(115)104-86(93)108-82(71)121)156-162(126,127)144-28-27-142-26-25-141-24-23-140-22-21-139-20-19-138-18-17-119/h2-16,35,42-47,52-69,119H,17-34,36-41H2,1H3,(H,126,127)(H,128,129)(H,130,131)(H,132,133)(H,134,135)(H,136,137)(H2,92,97,98)(H,112,120,125)(H3,93,104,108,121)(H3,94,105,109,122)(H3,95,106,110,123)(H3,96,107,111,124)/t52-,53-,54-,55-,56-,57-,58+,59+,60+,61+,62+,63+,64+,65?,66+,67+,68+,69+/m0/s1
InChIKey
PELSKEJQEHPONQ-JWIPKZJCSA-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-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphoryl]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)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2457.591 Da
Monoisotopic Mass

-9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2458.5983 245.6
[M+Na]+ 2480.5802 255.4
[M-H]- 2456.5837 246.1
[M+NH4]+ 2475.6248 248.9
[M+K]+ 2496.5542 251.5
[M+H-H2O]+ 2440.5883 243.8
[M+HCOO]- 2502.5892 249.8
[M+CH3COO]- 2516.6049 251.3
[M+Na-2H]- 2478.5657 256.1
[M]+ 2457.5905 252.2
[M]- 2457.5915 252.2
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.