CID 86574707

5'-gggaaggag-3'

Structural Information

Molecular Formula
C90H110N45O52P9
SMILES
C1C(C(OC1N2C=NC3=C2N=C(NC3=O)N)COP(=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=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)O
InChI
InChI=1S/C90H110N45O52P9/c91-67-58-70(103-19-100-67)127(22-106-58)50-2-33(181-189(146,147)163-10-40-31(136)1-49(171-40)130-25-109-61-73(130)115-85(94)121-79(61)137)42(173-50)12-165-193(154,155)184-37-7-55(133-28-112-64-76(133)118-88(97)124-82(64)140)178-47(37)17-170-196(160,161)187-39-9-57(135-30-114-66-78(135)120-90(99)126-84(66)142)177-46(39)16-168-192(152,153)183-35-4-52(129-24-108-60-69(93)102-21-105-72(60)129)174-43(35)13-164-191(150,151)182-34-3-51(128-23-107-59-68(92)101-20-104-71(59)128)175-44(34)14-166-194(156,157)185-38-8-56(134-29-113-65-77(134)119-89(98)125-83(65)141)179-48(38)18-169-195(158,159)186-36-6-54(132-27-111-63-75(132)117-87(96)123-81(63)139)176-45(36)15-167-190(148,149)180-32-5-53(172-41(32)11-162-188(143,144)145)131-26-110-62-74(131)116-86(95)122-80(62)138/h19-57,136H,1-18H2,(H,146,147)(H,148,149)(H,150,151)(H,152,153)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H2,91,100,103)(H2,92,101,104)(H2,93,102,105)(H2,143,144,145)(H3,94,115,121,137)(H3,95,116,122,138)(H3,96,117,123,139)(H3,97,118,124,140)(H3,98,119,125,141)(H3,99,120,126,142)
InChIKey
VSQUMTJTVYIWGP-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [5-(2-amino-6-oxo-1H-purin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2931.4985 Da
Monoisotopic Mass

-20.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2932.5058 287.0
[M+Na]+ 2954.4877 289.4
[M-H]- 2930.4912 286.6
[M+NH4]+ 2949.5323 287.7
[M+K]+ 2970.4617 288.4
[M+H-H2O]+ 2914.4958 287.0
[M+HCOO]- 2976.4967 288.1
[M+CH3COO]- 2990.5124 288.7
[M+Na-2H]- 2952.4732 291.3
[M]+ 2931.4980 288.8
[M]- 2931.4990 288.8
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.