CID 16186521

5'-dmtr-ttttttttttttttt-3'

Structural Information

Molecular Formula
C171H214N30O105P14
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)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)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/C171H214N30O105P14/c1-76-46-187(156(218)172-141(76)203)126-31-96(202)111(278-126)62-264-307(233,234)294-98-33-128(189-48-78(3)143(205)174-158(189)220)280-113(98)64-266-309(237,238)296-100-35-130(191-50-80(5)145(207)176-160(191)222)282-115(100)66-268-311(241,242)298-102-37-132(193-52-82(7)147(209)178-162(193)224)284-117(102)68-270-313(245,246)300-104-39-134(195-54-84(9)149(211)180-164(195)226)286-119(104)70-272-315(249,250)302-106-41-136(197-56-86(11)151(213)182-166(197)228)288-121(106)72-274-317(253,254)304-108-43-138(199-58-88(13)153(215)184-168(199)230)290-123(108)74-276-319(257,258)306-110-45-140(201-60-90(15)155(217)186-170(201)232)292-125(110)75-277-320(259,260)305-109-44-139(200-59-89(14)154(216)185-169(200)231)291-124(109)73-275-318(255,256)303-107-42-137(198-57-87(12)152(214)183-167(198)229)289-122(107)71-273-316(251,252)301-105-40-135(196-55-85(10)150(212)181-165(196)227)287-120(105)69-271-314(247,248)299-103-38-133(194-53-83(8)148(210)179-163(194)225)285-118(103)67-269-312(243,244)297-101-36-131(192-51-81(6)146(208)177-161(192)223)283-116(101)65-267-310(239,240)295-99-34-129(190-49-79(4)144(206)175-159(190)221)281-114(99)63-265-308(235,236)293-97-32-127(188-47-77(2)142(204)173-157(188)219)279-112(97)61-263-171(91-21-19-18-20-22-91,92-23-27-94(261-16)28-24-92)93-25-29-95(262-17)30-26-93/h18-30,46-60,96-140,202H,31-45,61-75H2,1-17H3,(H,233,234)(H,235,236)(H,237,238)(H,239,240)(H,241,242)(H,243,244)(H,245,246)(H,247,248)(H,249,250)(H,251,252)(H,253,254)(H,255,256)(H,257,258)(H,259,260)(H,172,203,218)(H,173,204,219)(H,174,205,220)(H,175,206,221)(H,176,207,222)(H,177,208,223)(H,178,209,224)(H,179,210,225)(H,180,211,226)(H,181,212,227)(H,182,213,228)(H,183,214,229)(H,184,215,230)(H,185,216,231)(H,186,217,232)/t96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+/m0/s1
InChIKey
RUQBMRUIJJAHKD-OETATJASSA-N
Compound name
[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-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]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 hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

4800.8657 Da
Monoisotopic Mass

-18.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4801.8730 315.2
[M+Na]+ 4823.8549 315.7
[M-H]- 4799.8584 315.5
[M+NH4]+ 4818.8995 315.4
[M+K]+ 4839.8289 315.2
[M+H-H2O]+ 4783.8630 314.8
[M+HCOO]- 4845.8639 315.3
[M+CH3COO]- 4859.8796 315.2
[M+Na-2H]- 4821.8404 315.6
[M]+ 4800.8652 315.6
[M]- 4800.8662 315.6
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.