CID 16204615

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

Structural Information

Molecular Formula
C80H102N28O49P8S4
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=O)(O)O)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)S)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C80H102N28O49P8S4/c1-29-13-101(77(118)97-65(29)110)49-5-33(109)41(143-49)17-139-162(131,166)155-38-10-51(103-15-31(3)67(112)99-79(103)120)145-47(38)23-142-165(134,169)157-40-12-56(108-28-88-60-64(108)92-76(84)96-72(60)117)149-45(40)21-138-161(129,130)152-35-7-54(106-26-86-58-62(106)90-74(82)94-70(58)115)147-43(35)19-136-159(125,126)151-34-6-53(105-25-85-57-61(105)89-73(81)93-69(57)114)148-44(34)20-137-160(127,128)153-36-8-55(107-27-87-59-63(107)91-75(83)95-71(59)116)150-46(36)22-140-163(132,167)156-39-11-52(104-16-32(4)68(113)100-80(104)121)146-48(39)24-141-164(133,168)154-37-9-50(144-42(37)18-135-158(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,131,166)(H,132,167)(H,133,168)(H,134,169)(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
IRTWXJUATQSWHZ-UHFFFAOYSA-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-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[hydroxy-[5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2614.3135 Da
Monoisotopic Mass

-10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2615.3208 272.8
[M+Na]+ 2637.3027 282.2
[M-H]- 2613.3062 275.0
[M+NH4]+ 2632.3473 276.3
[M+K]+ 2653.2767 277.5
[M+H-H2O]+ 2597.3108 273.3
[M+HCOO]- 2659.3117 276.7
[M+CH3COO]- 2673.3274 277.6
[M+Na-2H]- 2635.2882 282.5
[M]+ 2614.3130 279.1
[M]- 2614.3140 279.1
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.