CID 16186445

T t t t t t t t t, phosphodiester

Structural Information

Molecular Formula
C90H126N18O85P16
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)OC3CC(OC3COP(=O)(O)OP(=O)(O)OC4CC(OC4COP(=O)(O)OP(=O)(O)OC5CC(OC5COP(=O)(O)OP(=O)(O)OC6CC(OC6COP(=O)(O)OP(=O)(O)OC7CC(OC7COP(=O)(O)OP(=O)(O)OC8CC(OC8COP(=O)(O)OP(=O)(O)OC9CC(OC9COP(=O)(O)OP(=O)(O)OC1CC(OC1CO)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C90H126N18O85P16/c1-37-19-100(82(120)91-73(37)111)64-10-46(110)56(170-64)29-161-194(129,130)186-203(147,148)179-48-12-66(102-21-39(3)75(113)93-84(102)122)172-58(48)31-163-196(133,134)188-205(151,152)181-50-14-68(104-23-41(5)77(115)95-86(104)124)174-60(50)33-165-198(137,138)190-207(155,156)183-52-16-70(106-25-43(7)79(117)97-88(106)126)176-62(52)35-167-200(141,142)192-209(159,160)185-54-18-72(108-27-45(9)81(119)99-90(108)128)177-63(54)36-168-201(143,144)193-208(157,158)184-53-17-71(107-26-44(8)80(118)98-89(107)127)175-61(53)34-166-199(139,140)191-206(153,154)182-51-15-69(105-24-42(6)78(116)96-87(105)125)173-59(51)32-164-197(135,136)189-204(149,150)180-49-13-67(103-22-40(4)76(114)94-85(103)123)171-57(49)30-162-195(131,132)187-202(145,146)178-47-11-65(169-55(47)28-109)101-20-38(2)74(112)92-83(101)121/h19-27,46-72,109-110H,10-18,28-36H2,1-9H3,(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,91,111,120)(H,92,112,121)(H,93,113,122)(H,94,114,123)(H,95,115,124)(H,96,116,125)(H,97,117,126)(H,98,118,127)(H,99,119,128)
InChIKey
SRHVSLSHZLWJOG-UHFFFAOYSA-N
Compound name
[hydroxy-[[3-[hydroxy-[hydroxy-[[3-[hydroxy-[hydroxy-[[3-[hydroxy-[hydroxy-[[3-[hydroxy-[hydroxy-[[3-[hydroxy-[hydroxy-[[3-[hydroxy-[hydroxy-[[3-[hydroxy-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

3314.1892 Da
Monoisotopic Mass

-23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3315.1965 312.6
[M+Na]+ 3337.1784 316.4
[M-H]- 3313.1819 316.4
[M+NH4]+ 3332.2230 314.2
[M+K]+ 3353.1524 313.1
[M+H-H2O]+ 3297.1865 311.3
[M+HCOO]- 3359.1874 314.1
[M+CH3COO]- 3373.2031 314.1
[M+Na-2H]- 3335.1639 321.2
[M]+ 3314.1887 310.8
[M]- 3314.1897 310.8
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.