CID 16197659

Dmtr-tgggttttttttttt-3'

Structural Information

Molecular Formula
C171H212N39O105P15
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(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)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=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/C171H212N39O105P15/c1-73-43-196(159(227)184-141(73)212)120-28-90(211)105(286-120)55-271-316(239,240)301-91-29-121(197-44-74(2)142(213)185-160(197)228)287-106(91)56-272-317(241,242)302-92-30-122(198-45-75(3)143(214)186-161(198)229)288-107(92)57-273-318(243,244)303-93-31-123(199-46-76(4)144(215)187-162(199)230)289-108(93)58-274-319(245,246)304-94-32-124(200-47-77(5)145(216)188-163(200)231)290-109(94)59-275-320(247,248)305-95-33-125(201-48-78(6)146(217)189-164(201)232)291-110(95)60-276-321(249,250)306-96-34-126(202-49-79(7)147(218)190-165(202)233)292-111(96)61-277-322(251,252)307-97-35-127(203-50-80(8)148(219)191-166(203)234)293-112(97)62-278-323(253,254)308-98-36-128(204-51-81(9)149(220)192-167(204)235)294-113(98)63-279-324(255,256)309-99-37-129(205-52-82(10)150(221)193-168(205)236)295-114(99)64-280-325(257,258)310-100-38-130(206-53-83(11)151(222)194-169(206)237)296-115(100)65-281-327(261,262)312-102-40-132(208-70-175-135-138(208)178-156(172)181-153(135)224)299-117(102)67-283-329(265,266)314-104-42-134(210-72-177-137-140(210)180-158(174)183-155(137)226)300-118(104)68-284-328(263,264)313-103-41-133(209-71-176-136-139(209)179-157(173)182-154(136)225)298-116(103)66-282-326(259,260)311-101-39-131(207-54-84(12)152(223)195-170(207)238)297-119(101)69-285-330(267,268)315-171(85-18-16-15-17-19-85,86-20-24-88(269-13)25-21-86)87-22-26-89(270-14)27-23-87/h15-27,43-54,70-72,90-134,211H,28-42,55-69H2,1-14H3,(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,261,262)(H,263,264)(H,265,266)(H,267,268)(H,184,212,227)(H,185,213,228)(H,186,214,229)(H,187,215,230)(H,188,216,231)(H,189,217,232)(H,190,218,233)(H,191,219,234)(H,192,220,235)(H,193,221,236)(H,194,222,237)(H,195,223,238)(H3,172,178,181,224)(H3,173,179,182,225)(H3,174,180,183,226)
InChIKey
URXIXEUFOVKNRR-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[bis(4-methoxyphenyl)-phenylmethoxy]-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]oxolan-3-yl] [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 hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4955.851 Da
Monoisotopic Mass

-22.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4956.8583 312.9
[M+Na]+ 4978.8402 313.0
[M-H]- 4954.8437 313.0
[M+NH4]+ 4973.8848 312.9
[M+K]+ 4994.8142 312.8
[M+H-H2O]+ 4938.8483 312.7
[M+HCOO]- 5000.8492 312.9
[M+CH3COO]- 5014.8649 312.8
[M+Na-2H]- 4976.8257 313.0
[M]+ 4955.8505 313.0
[M]- 4955.8515 313.0
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.