CID 16197663

Dmtr-tttgggagttttttt-3'

Structural Information

Molecular Formula
C171H210N45O102P15
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=C(C(=O)NC1=O)C)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=NC2=C(N=CN=C21)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)O
InChI
InChI=1S/C171H210N45O102P15/c1-72-41-202(161(232)192-143(72)218)117-26-87(217)102(289-117)51-274-319(242,243)304-88-27-118(203-42-73(2)144(219)193-162(203)233)290-103(88)52-275-320(244,245)305-89-28-119(204-43-74(3)145(220)194-163(204)234)291-104(89)53-276-321(246,247)306-90-29-120(205-44-75(4)146(221)195-164(205)235)292-105(90)54-277-322(248,249)307-91-30-121(206-45-76(5)147(222)196-165(206)236)293-106(91)55-278-323(250,251)308-92-31-122(207-46-77(6)148(223)197-166(207)237)294-107(92)56-279-325(254,255)310-94-33-124(209-48-79(8)150(225)199-168(209)239)297-110(94)59-282-328(260,261)314-98-37-128(213-68-180-133-139(213)184-157(173)188-153(133)228)301-113(98)62-285-329(262,263)313-97-36-127(212-67-179-132-137(172)177-66-178-138(132)212)299-111(97)60-283-330(264,265)315-100-39-130(215-70-182-135-141(215)186-159(175)190-155(135)230)302-114(100)63-286-332(268,269)317-101-40-131(216-71-183-136-142(216)187-160(176)191-156(136)231)303-115(101)64-287-331(266,267)316-99-38-129(214-69-181-134-140(214)185-158(174)189-154(134)229)300-112(99)61-284-327(258,259)311-95-34-125(210-49-80(9)151(226)200-169(210)240)295-108(95)57-280-324(252,253)309-93-32-123(208-47-78(7)149(224)198-167(208)238)296-109(93)58-281-326(256,257)312-96-35-126(211-50-81(10)152(227)201-170(211)241)298-116(96)65-288-333(270,271)318-171(82-16-14-13-15-17-82,83-18-22-85(272-11)23-19-83)84-20-24-86(273-12)25-21-84/h13-25,41-50,66-71,87-131,217H,26-40,51-65H2,1-12H3,(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,268,269)(H,270,271)(H2,172,177,178)(H,192,218,232)(H,193,219,233)(H,194,220,234)(H,195,221,235)(H,196,222,236)(H,197,223,237)(H,198,224,238)(H,199,225,239)(H,200,226,240)(H,201,227,241)(H3,173,184,188,228)(H3,174,185,189,229)(H3,175,186,190,230)(H3,176,187,191,231)
InChIKey
OJFYGHOSAIARCG-UHFFFAOYSA-N
Compound name
[5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[2-[[[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-[[[2-[[[2-[[[bis(4-methoxyphenyl)-phenylmethoxy]-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-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]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [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]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4989.869 Da
Monoisotopic Mass

-23.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4990.8763 312.1
[M+Na]+ 5012.8582 312.2
[M-H]- 4988.8617 312.1
[M+NH4]+ 5007.9028 312.1
[M+K]+ 5028.8322 312.1
[M+H-H2O]+ 4972.8663 312.0
[M+HCOO]- 5034.8672 312.1
[M+CH3COO]- 5048.8829 312.1
[M+Na-2H]- 5010.8437 312.2
[M]+ 4989.8685 312.2
[M]- 4989.8695 312.2
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

No patent data available for this compound.