Structural Information

Molecular Formula
C100H131N20O68P9
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(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)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C100H131N20O68P9/c1-41-21-111(91(133)101-81(41)123)71-11-51(122)62(171-71)32-161-189(143,144)181-53-13-73(113-23-43(3)83(125)103-93(113)135)173-64(53)34-163-191(147,148)183-55-15-75(115-25-45(5)85(127)105-95(115)137)175-66(55)36-165-193(151,152)185-57-17-77(117-27-47(7)87(129)107-97(117)139)177-68(57)38-167-195(155,156)187-59-19-79(119-29-49(9)89(131)109-99(119)141)179-70(59)40-169-197(159,160)188-60-20-80(120-30-50(10)90(132)110-100(120)142)178-69(60)39-168-196(157,158)186-58-18-78(118-28-48(8)88(130)108-98(118)140)176-67(58)37-166-194(153,154)184-56-16-76(116-26-46(6)86(128)106-96(116)138)174-65(56)35-164-192(149,150)182-54-14-74(114-24-44(4)84(126)104-94(114)136)172-63(54)33-162-190(145,146)180-52-12-72(170-61(52)31-121)112-22-42(2)82(124)102-92(112)134/h21-30,51-80,121-122H,11-20,31-40H2,1-10H3,(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,101,123,133)(H,102,124,134)(H,103,125,135)(H,104,126,136)(H,105,127,137)(H,106,128,138)(H,107,129,139)(H,108,130,140)(H,109,131,141)(H,110,132,142)
InChIKey
UTLVQENMPIUJSJ-UHFFFAOYSA-N
Compound name
[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [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

0
References

225
Patents

2978.5046 Da
Monoisotopic Mass

-16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2979.5119 290.2
[M+Na]+ 3001.4938 298.3
[M-H]- 2977.4973 296.6
[M+NH4]+ 2996.5384 293.9
[M+K]+ 3017.4678 292.5
[M+H-H2O]+ 2961.5019 289.5
[M+HCOO]- 3023.5028 294.1
[M+CH3COO]- 3037.5185 294.5
[M+Na-2H]- 2999.4793 303.2
[M]+ 2978.5041 292.2
[M]- 2978.5051 292.2
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

patents stripe