CID 16130460

.alpha.-dt12

Structural Information

Molecular Formula
C120H157N24O82P11
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)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)N1C=C(C(=O)NC1=O)C)N1C=C(C(=O)NC1=O)C)O
InChI
InChI=1S/C120H157N24O82P11/c1-49-25-133(109(159)121-97(49)147)85-13-61(146)74(205-85)38-193-227(171,172)217-63-15-87(135-27-51(3)99(149)123-111(135)161)207-76(63)40-195-229(175,176)219-65-17-89(137-29-53(5)101(151)125-113(137)163)209-78(65)42-197-231(179,180)221-67-19-91(139-31-55(7)103(153)127-115(139)165)211-80(67)44-199-233(183,184)223-69-21-93(141-33-57(9)105(155)129-117(141)167)213-82(69)46-201-235(187,188)225-71-23-95(143-35-59(11)107(157)131-119(143)169)215-84(71)48-203-237(191,192)226-72-24-96(144-36-60(12)108(158)132-120(144)170)214-83(72)47-202-236(189,190)224-70-22-94(142-34-58(10)106(156)130-118(142)168)212-81(70)45-200-234(185,186)222-68-20-92(140-32-56(8)104(154)128-116(140)166)210-79(68)43-198-232(181,182)220-66-18-90(138-30-54(6)102(152)126-114(138)164)208-77(66)41-196-230(177,178)218-64-16-88(136-28-52(4)100(150)124-112(136)162)206-75(64)39-194-228(173,174)216-62-14-86(204-73(62)37-145)134-26-50(2)98(148)122-110(134)160/h25-36,61-96,145-146H,13-24,37-48H2,1-12H3,(H,171,172)(H,173,174)(H,175,176)(H,177,178)(H,179,180)(H,181,182)(H,183,184)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,121,147,159)(H,122,148,160)(H,123,149,161)(H,124,150,162)(H,125,151,163)(H,126,152,164)(H,127,153,165)(H,128,154,166)(H,129,155,167)(H,130,156,168)(H,131,157,169)(H,132,158,170)
InChIKey
JNFFNLBKOZTBJO-UHFFFAOYSA-N
Compound name
[3-[hydroxy-[[3-[hydroxy-[[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]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

1
References

0
Patents

3586.5967 Da
Monoisotopic Mass

-19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 3587.6040 308.5
[M+Na]+ 3609.5859 312.5
[M-H]- 3585.5894 311.5
[M+NH4]+ 3604.6305 310.2
[M+K]+ 3625.5599 309.2
[M+H-H2O]+ 3569.5940 307.2
[M+HCOO]- 3631.5949 310.1
[M+CH3COO]- 3645.6106 310.1
[M+Na-2H]- 3607.5714 314.7
[M]+ 3586.5962 309.9
[M]- 3586.5972 309.9
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.