CID 16197662

Dmtr-tgttttttttttttt-3'

Structural Information

Molecular Formula
C171H214N33O107P15
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=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/C171H214N33O107P15/c1-75-45-190(157(221)176-141(75)206)124-30-94(205)109(282-124)59-267-312(235,236)297-95-31-125(191-46-76(2)142(207)177-158(191)222)283-110(95)60-268-313(237,238)298-96-32-126(192-47-77(3)143(208)178-159(192)223)284-111(96)61-269-314(239,240)299-97-33-127(193-48-78(4)144(209)179-160(193)224)285-112(97)62-270-315(241,242)300-98-34-128(194-49-79(5)145(210)180-161(194)225)286-113(98)63-271-316(243,244)301-99-35-129(195-50-80(6)146(211)181-162(195)226)287-114(99)64-272-317(245,246)302-100-36-130(196-51-81(7)147(212)182-163(196)227)288-115(100)65-273-318(247,248)303-101-37-131(197-52-82(8)148(213)183-164(197)228)289-116(101)66-274-319(249,250)304-102-38-132(198-53-83(9)149(214)184-165(198)229)290-117(102)67-275-320(251,252)305-103-39-133(199-54-84(10)150(215)185-166(199)230)291-118(103)68-276-321(253,254)306-104-40-134(200-55-85(11)151(216)186-167(200)231)292-119(104)69-277-322(255,256)307-105-41-135(201-56-86(12)152(217)187-168(201)232)293-120(105)70-278-323(257,258)308-106-42-136(202-57-87(13)153(218)188-169(202)233)294-121(106)71-279-325(261,262)310-108-44-138(204-74-173-139-140(204)174-156(172)175-155(139)220)296-122(108)72-280-324(259,260)309-107-43-137(203-58-88(14)154(219)189-170(203)234)295-123(107)73-281-326(263,264)311-171(89-20-18-17-19-21-89,90-22-26-92(265-15)27-23-90)91-24-28-93(266-16)29-25-91/h17-29,45-58,74,94-138,205H,30-44,59-73H2,1-16H3,(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,261,262)(H,263,264)(H,176,206,221)(H,177,207,222)(H,178,208,223)(H,179,209,224)(H,180,210,225)(H,181,211,226)(H,182,212,227)(H,183,213,228)(H,184,214,229)(H,185,215,230)(H,186,216,231)(H,187,217,232)(H,188,218,233)(H,189,219,234)(H3,172,174,175,220)
InChIKey
OKGXJUNHHIYSGV-UHFFFAOYSA-N
Compound name
[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] [3-[hydroxy-[[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]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

4905.8384 Da
Monoisotopic Mass

-20.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 4906.8457 314.1
[M+Na]+ 4928.8276 314.4
[M-H]- 4904.8311 314.3
[M+NH4]+ 4923.8722 314.2
[M+K]+ 4944.8016 314.0
[M+H-H2O]+ 4888.8357 313.8
[M+HCOO]- 4950.8366 314.1
[M+CH3COO]- 4964.8523 314.1
[M+Na-2H]- 4926.8131 314.3
[M]+ 4905.8379 314.3
[M]- 4905.8389 314.3
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.