CID 16133637

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

Structural Information

Molecular Formula
C79H90N27O35P5
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)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(O)OC[C@H](CN1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C79H90N27O35P5/c1-37-20-102(79(113)100-70(37)108)54-15-44(49(132-54)26-124-22-40-12-13-42(125-23-38-8-4-2-5-9-38)43(14-40)126-24-39-10-6-3-7-11-39)137-143(116,117)128-28-51-46(17-56(134-51)104-34-89-61-67(104)93-76(82)97-72(61)110)140-145(120,121)130-30-53-48(19-58(136-53)106-36-91-63-69(106)95-78(84)99-74(63)112)141-146(122,123)131-29-52-47(18-57(135-52)105-35-90-62-68(105)94-77(83)98-73(62)111)139-144(118,119)129-27-50-45(16-55(133-50)103-33-88-59-64(80)85-31-86-65(59)103)138-142(114,115)127-25-41(107)21-101-32-87-60-66(101)92-75(81)96-71(60)109/h2-14,20,31-36,41,44-58,107H,15-19,21-30H2,1H3,(H,114,115)(H,116,117)(H,118,119)(H,120,121)(H,122,123)(H2,80,85,86)(H,100,108,113)(H3,81,92,96,109)(H3,82,93,97,110)(H3,83,94,98,111)(H3,84,95,99,112)/t41-,44?,45?,46?,47?,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?/m0/s1
InChIKey
LGWKNZMSNUXWGX-GURYHTCDSA-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-[[3-[[(2S)-3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-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 [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

2131.478 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2132.4853 234.5
[M+Na]+ 2154.4672 245.4
[M-H]- 2130.4707 233.3
[M+NH4]+ 2149.5118 238.0
[M+K]+ 2170.4412 241.2
[M+H-H2O]+ 2114.4753 231.7
[M+HCOO]- 2176.4762 238.9
[M+CH3COO]- 2190.4919 240.8
[M+Na-2H]- 2152.4527 241.7
[M]+ 2131.4775 245.6
[M]- 2131.4785 245.6
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.