CID 16133638

3,4-di(benzyloxy)benzyloxy-5'-[d(tggg)-(s)-glyceryl guaninemp-(s)-glyceryl guaninemp]

Structural Information

Molecular Formula
C77H88N27O35P5
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)OP(=O)(O)OCC6C(CC(O6)N7C=NC8=C7N=C(NC8=O)N)OP(=O)(O)OCC9C(CC(O9)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@H](CN1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@H](CN1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C77H88N27O35P5/c1-36-19-101(77(112)98-66(36)106)52-15-44(48(131-52)27-123-22-39-12-13-42(124-23-37-8-4-2-5-9-37)43(14-39)125-24-38-10-6-3-7-11-38)136-142(117,118)128-29-50-46(17-54(133-50)103-34-86-59-64(103)91-75(81)96-70(59)110)138-144(121,122)130-30-51-47(18-55(134-51)104-35-87-60-65(104)92-76(82)97-71(60)111)139-143(119,120)129-28-49-45(16-53(132-49)102-33-85-58-63(102)90-74(80)95-69(58)109)137-141(115,116)127-26-41(21-100-32-84-57-62(100)89-73(79)94-68(57)108)135-140(113,114)126-25-40(105)20-99-31-83-56-61(99)88-72(78)93-67(56)107/h2-14,19,31-35,40-41,44-55,105H,15-18,20-30H2,1H3,(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,98,106,112)(H3,78,88,93,107)(H3,79,89,94,108)(H3,80,90,95,109)(H3,81,91,96,110)(H3,82,92,97,111)/t40-,41-,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?/m0/s1
InChIKey
LZXLRPARLMDPSS-RVMOLVMFSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-[[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [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

2105.4624 Da
Monoisotopic Mass

-9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2106.4697 243.8
[M+Na]+ 2128.4516 254.4
[M-H]- 2104.4551 242.0
[M+NH4]+ 2123.4962 246.8
[M+K]+ 2144.4256 248.8
[M+H-H2O]+ 2088.4597 239.4
[M+HCOO]- 2150.4606 247.5
[M+CH3COO]- 2164.4763 249.2
[M+Na-2H]- 2126.4371 249.6
[M]+ 2105.4619 253.8
[M]- 2105.4629 253.8
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.