CID 16186517

5'-dmtr-gtctgggtggagggt-3'

Structural Information

Molecular Formula
C170H203N61O93P14
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COC(C1=CC=CC=C1)(C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)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=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=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)O
InChI
InChI=1S/C170H203N61O93P14/c1-67-37-218(166(247)213-143(67)233)107-22-76(232)91(296-107)42-282-325(251,252)316-83-29-114(224-59-186-124-135(224)196-157(174)205-148(124)238)303-98(83)48-291-334(269,270)322-89-35-120(230-65-192-130-141(230)202-163(180)211-154(130)244)309-104(89)54-295-338(277,278)323-88-34-119(229-64-191-129-140(229)201-162(179)210-153(129)243)306-101(88)51-290-332(265,266)317-82-28-112(222-57-184-122-132(172)182-56-183-133(122)222)302-97(82)47-287-333(267,268)319-87-33-118(228-63-190-128-139(228)200-161(178)209-152(128)242)308-103(87)53-293-335(271,272)320-86-32-117(227-62-189-127-138(227)199-160(177)208-151(127)241)305-100(86)50-289-330(261,262)315-81-26-111(221-40-70(4)146(236)216-169(221)250)301-96(81)46-286-331(263,264)318-84-30-115(225-60-187-125-136(225)197-158(175)206-149(125)239)307-102(84)52-292-337(275,276)324-90-36-121(231-66-193-131-142(231)203-164(181)212-155(131)245)310-105(90)55-294-336(273,274)321-85-31-116(226-61-188-126-137(226)198-159(176)207-150(126)240)304-99(85)49-288-329(259,260)314-80-25-110(220-39-69(3)145(235)215-168(220)249)300-95(80)45-285-327(255,256)312-78-23-108(217-21-20-106(171)194-165(217)246)298-93(78)43-283-328(257,258)313-79-24-109(219-38-68(2)144(234)214-167(219)248)299-94(79)44-284-326(253,254)311-77-27-113(223-58-185-123-134(223)195-156(173)204-147(123)237)297-92(77)41-281-170(71-10-8-7-9-11-71,72-12-16-74(279-5)17-13-72)73-14-18-75(280-6)19-15-73/h7-21,37-40,56-66,76-105,107-121,232H,22-36,41-55H2,1-6H3,(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,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H2,171,194,246)(H2,172,182,183)(H,213,233,247)(H,214,234,248)(H,215,235,249)(H,216,236,250)(H3,173,195,204,237)(H3,174,196,205,238)(H3,175,197,206,239)(H3,176,198,207,240)(H3,177,199,208,241)(H3,178,200,209,242)(H3,179,201,210,243)(H3,180,202,211,244)(H3,181,203,212,245)/t76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+/m0/s1
InChIKey
AFMUHTKBWJMCIR-GASAJLINSA-N
Compound name
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-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-(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]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

5019.9355 Da
Monoisotopic Mass

-26.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5020.9428 311.5
[M+Na]+ 5042.9247 311.6
[M-H]- 5018.9282 311.5
[M+NH4]+ 5037.9693 311.5
[M+K]+ 5058.8987 311.5
[M+H-H2O]+ 5002.9328 311.5
[M+HCOO]- 5064.9337 311.5
[M+CH3COO]- 5078.9494 311.5
[M+Na-2H]- 5040.9102 311.6
[M]+ 5019.9350 311.6
[M]- 5019.9360 311.6
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.