CID 16204616

5'-t t g spg spg spg t t-3'

Structural Information

Molecular Formula
C80H102N28O50P8S3
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C80H102N28O50P8S3/c1-29-13-101(77(118)97-65(29)110)49-5-33(109)41(144-49)17-137-160(125,126)153-35-7-51(103-15-31(3)67(112)99-79(103)120)146-43(35)19-139-162(129,130)155-37-9-53(105-25-85-57-61(105)89-73(81)93-69(57)114)149-46(37)22-141-164(133,167)157-39-11-55(107-27-87-59-63(107)91-75(83)95-71(59)116)151-48(39)24-143-166(135,169)158-40-12-56(108-28-88-60-64(108)92-76(84)96-72(60)117)150-47(40)23-142-165(134,168)156-38-10-54(106-26-86-58-62(106)90-74(82)94-70(58)115)148-45(38)21-140-163(131,132)154-36-8-52(104-16-32(4)68(113)100-80(104)121)147-44(36)20-138-161(127,128)152-34-6-50(145-42(34)18-136-159(122,123)124)102-14-30(2)66(111)98-78(102)119/h13-16,25-28,33-56,109H,5-12,17-24H2,1-4H3,(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,167)(H,134,168)(H,135,169)(H,97,110,118)(H,98,111,119)(H,99,112,120)(H,100,113,121)(H2,122,123,124)(H3,81,89,93,114)(H3,82,90,94,115)(H3,83,91,95,116)(H3,84,92,96,117)
InChIKey
KZMIFNWCVFIKBZ-UHFFFAOYSA-N
Compound name
[3-[[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-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2598.3362 Da
Monoisotopic Mass

-12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2599.3435 269.9
[M+Na]+ 2621.3254 279.1
[M-H]- 2597.3289 272.1
[M+NH4]+ 2616.3700 273.4
[M+K]+ 2637.2994 274.5
[M+H-H2O]+ 2581.3335 270.2
[M+HCOO]- 2643.3344 273.8
[M+CH3COO]- 2657.3501 274.7
[M+Na-2H]- 2619.3109 280.0
[M]+ 2598.3357 275.4
[M]- 2598.3367 275.4
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.