CID 86574713

5'-actggtttgt-3'

Structural Information

Molecular Formula
C99H127N33O65P10
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4CC(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)O)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C99H127N33O65P10/c1-38-18-124(95(143)118-83(38)134)64-8-43(133)53(179-64)23-170-199(151,152)195-50-15-71(130-35-108-75-80(130)112-91(102)115-88(75)139)186-60(50)30-176-203(159,160)193-48-13-69(128-22-42(5)87(138)122-99(128)147)183-58(48)28-174-201(155,156)190-45-10-66(125-19-39(2)84(135)119-96(125)144)182-57(45)27-173-202(157,158)191-46-11-67(126-20-40(3)85(136)120-97(126)145)184-59(46)29-175-206(165,166)196-51-16-72(131-36-109-76-81(131)113-92(103)116-89(76)140)188-62(51)32-178-207(167,168)197-52-17-73(132-37-110-77-82(132)114-93(104)117-90(77)141)187-61(52)31-177-204(161,162)192-47-12-68(127-21-41(4)86(137)121-98(127)146)181-56(47)26-172-200(153,154)189-44-9-65(123-7-6-63(100)111-94(123)142)180-55(44)25-171-205(163,164)194-49-14-70(185-54(49)24-169-198(148,149)150)129-34-107-74-78(101)105-33-106-79(74)129/h6-7,18-22,33-37,43-62,64-73,133H,8-17,23-32H2,1-5H3,(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H2,100,111,142)(H2,101,105,106)(H,118,134,143)(H,119,135,144)(H,120,136,145)(H,121,137,146)(H,122,138,147)(H2,148,149,150)(H3,102,112,115,139)(H3,103,113,116,140)(H3,104,114,117,141)
InChIKey
DSAOESBFPZUZMI-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[2-[[[2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3127.5022 Da
Monoisotopic Mass

-20.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3128.5095 286.2
[M+Na]+ 3150.4914 290.5
[M-H]- 3126.4949 287.8
[M+NH4]+ 3145.5360 287.8
[M+K]+ 3166.4654 287.9
[M+H-H2O]+ 3110.4995 285.6
[M+HCOO]- 3172.5004 288.2
[M+CH3COO]- 3186.5161 288.7
[M+Na-2H]- 3148.4769 294.0
[M]+ 3127.5017 287.7
[M]- 3127.5027 287.7
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.