CID 16197658

Dmtr-tgggatttttttttt-3'

Structural Information

Molecular Formula
C171H211N42O103P15
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=NC2=C(N=CN=C21)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)O
InChI
InChI=1S/C171H211N42O103P15/c1-73-42-199(160(229)188-143(73)215)119-27-89(214)104(287-119)53-272-317(240,241)302-90-28-120(200-43-74(2)144(216)189-161(200)230)288-105(90)54-273-318(242,243)303-91-29-121(201-44-75(3)145(217)190-162(201)231)289-106(91)55-274-319(244,245)304-92-30-122(202-45-76(4)146(218)191-163(202)232)290-107(92)56-275-320(246,247)305-93-31-123(203-46-77(5)147(219)192-164(203)233)291-108(93)57-276-321(248,249)306-94-32-124(204-47-78(6)148(220)193-165(204)234)292-109(94)58-277-322(250,251)307-95-33-125(205-48-79(7)149(221)194-166(205)235)293-110(95)59-278-323(252,253)308-96-34-126(206-49-80(8)150(222)195-167(206)236)294-111(96)60-279-324(254,255)309-97-35-127(207-50-81(9)151(223)196-168(207)237)295-112(97)61-280-325(256,257)310-98-36-128(208-51-82(10)152(224)197-169(208)238)296-113(98)62-281-327(260,261)312-100-38-130(210-69-178-134-138(172)176-68-177-139(134)210)298-114(100)63-282-328(262,263)313-102-40-132(212-71-180-136-141(212)183-158(174)186-155(136)227)300-116(102)65-284-330(266,267)315-103-41-133(213-72-181-137-142(213)184-159(175)187-156(137)228)301-117(103)66-285-329(264,265)314-101-39-131(211-70-179-135-140(211)182-157(173)185-154(135)226)299-115(101)64-283-326(258,259)311-99-37-129(209-52-83(11)153(225)198-170(209)239)297-118(99)67-286-331(268,269)316-171(84-17-15-14-16-18-84,85-19-23-87(270-12)24-20-85)86-21-25-88(271-13)26-22-86/h14-26,42-52,68-72,89-133,214H,27-41,53-67H2,1-13H3,(H,240,241)(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)(H2,172,176,177)(H,188,215,229)(H,189,216,230)(H,190,217,231)(H,191,218,232)(H,192,219,233)(H,193,220,234)(H,194,221,235)(H,195,222,236)(H,196,223,237)(H,197,224,238)(H,198,225,239)(H3,173,182,185,226)(H3,174,183,186,227)(H3,175,184,187,228)
InChIKey
SSQDBQJCXXHWKC-UHFFFAOYSA-N
Compound name
[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(6-aminopurin-9-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]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [bis(4-methoxyphenyl)-phenylmethyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

4964.863 Da
Monoisotopic Mass

-22.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4965.8703 312.4
[M+Na]+ 4987.8522 312.5
[M-H]- 4963.8557 312.4
[M+NH4]+ 4982.8968 312.4
[M+K]+ 5003.8262 312.3
[M+H-H2O]+ 4947.8603 312.2
[M+HCOO]- 5009.8612 312.4
[M+CH3COO]- 5023.8769 312.4
[M+Na-2H]- 4985.8377 312.5
[M]+ 4964.8625 312.5
[M]- 4964.8635 312.5
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.