CID 16197660

Dmtr-tggtttttttttttt-3'

Structural Information

Molecular Formula
C171H213N36O106P15
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=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/C171H213N36O106P15/c1-74-44-193(158(224)180-141(74)209)122-29-92(208)107(284-122)57-269-314(237,238)299-93-30-123(194-45-75(2)142(210)181-159(194)225)285-108(93)58-270-315(239,240)300-94-31-124(195-46-76(3)143(211)182-160(195)226)286-109(94)59-271-316(241,242)301-95-32-125(196-47-77(4)144(212)183-161(196)227)287-110(95)60-272-317(243,244)302-96-33-126(197-48-78(5)145(213)184-162(197)228)288-111(96)61-273-318(245,246)303-97-34-127(198-49-79(6)146(214)185-163(198)229)289-112(97)62-274-319(247,248)304-98-35-128(199-50-80(7)147(215)186-164(199)230)290-113(98)63-275-320(249,250)305-99-36-129(200-51-81(8)148(216)187-165(200)231)291-114(99)64-276-321(251,252)306-100-37-130(201-52-82(9)149(217)188-166(201)232)292-115(100)65-277-322(253,254)307-101-38-131(202-53-83(10)150(218)189-167(202)233)293-116(101)66-278-323(255,256)308-102-39-132(203-54-84(11)151(219)190-168(203)234)294-117(102)67-279-324(257,258)309-103-40-133(204-55-85(12)152(220)191-169(204)235)295-118(103)68-280-326(261,262)311-105-42-135(206-72-174-137-139(206)176-156(172)178-154(137)222)298-120(105)70-282-327(263,264)312-106-43-136(207-73-175-138-140(207)177-157(173)179-155(138)223)297-119(106)69-281-325(259,260)310-104-41-134(205-56-86(13)153(221)192-170(205)236)296-121(104)71-283-328(265,266)313-171(87-19-17-16-18-20-87,88-21-25-90(267-14)26-22-88)89-23-27-91(268-15)28-24-89/h16-28,44-56,72-73,92-136,208H,29-43,57-71H2,1-15H3,(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,261,262)(H,263,264)(H,265,266)(H,180,209,224)(H,181,210,225)(H,182,211,226)(H,183,212,227)(H,184,213,228)(H,185,214,229)(H,186,215,230)(H,187,216,231)(H,188,217,232)(H,189,218,233)(H,190,219,234)(H,191,220,235)(H,192,221,236)(H3,172,176,178,222)(H3,173,177,179,223)
InChIKey
MLOBCPLYGPEXDA-UHFFFAOYSA-N
Compound name
[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] [3-[hydroxy-[[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]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

4930.8447 Da
Monoisotopic Mass

-21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4931.8520 313.4
[M+Na]+ 4953.8339 313.6
[M-H]- 4929.8374 313.5
[M+NH4]+ 4948.8785 313.5
[M+K]+ 4969.8079 313.4
[M+H-H2O]+ 4913.8420 313.2
[M+HCOO]- 4975.8429 313.4
[M+CH3COO]- 4989.8586 313.4
[M+Na-2H]- 4951.8194 313.6
[M]+ 4930.8442 313.6
[M]- 4930.8452 313.6
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.