CID 86574709

5'-ctggtttgt-3'

Structural Information

Molecular Formula
C89H115N28O60P9
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)O)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/C89H115N28O60P9/c1-34-17-110(85(128)104-73(34)119)58-8-39(118)48(161-58)22-153-179(136,137)175-45-14-64(115-31-94-67-70(115)98-81(91)101-78(67)124)167-54(45)28-158-183(144,145)174-44-13-63(114-21-38(5)77(123)108-89(114)132)165-52(44)26-156-181(140,141)171-41-10-60(111-18-35(2)74(120)105-86(111)129)164-51(41)25-155-182(142,143)172-42-11-61(112-19-36(3)75(121)106-87(112)130)166-53(42)27-157-185(148,149)176-46-15-65(116-32-95-68-71(116)99-82(92)102-79(68)125)169-56(46)30-160-186(150,151)177-47-16-66(117-33-96-69-72(117)100-83(93)103-80(69)126)168-55(47)29-159-184(146,147)173-43-12-62(113-20-37(4)76(122)107-88(113)131)163-50(43)24-154-180(138,139)170-40-9-59(109-7-6-57(90)97-84(109)127)162-49(40)23-152-178(133,134)135/h6-7,17-21,31-33,39-56,58-66,118H,8-16,22-30H2,1-5H3,(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,150,151)(H2,90,97,127)(H,104,119,128)(H,105,120,129)(H,106,121,130)(H,107,122,131)(H,108,123,132)(H2,133,134,135)(H3,91,98,101,124)(H3,92,99,102,125)(H3,93,100,103,126)
InChIKey
PBNODGSBNQUZHV-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-(phosphonooxymethyl)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

2814.4446 Da
Monoisotopic Mass

-18.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2815.4519 275.7
[M+Na]+ 2837.4338 282.6
[M-H]- 2813.4373 278.8
[M+NH4]+ 2832.4784 278.4
[M+K]+ 2853.4078 278.7
[M+H-H2O]+ 2797.4419 275.1
[M+HCOO]- 2859.4428 278.9
[M+CH3COO]- 2873.4585 279.7
[M+Na-2H]- 2835.4193 287.0
[M]+ 2814.4441 277.3
[M]- 2814.4451 277.3
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.