CID 16204628

5'-gggcgtgggcgtgggcg-3'

Structural Information

Molecular Formula
C167H208N73O88P17S17
SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5COP(=S)(O)OC6CC(OC6COP(=S)(O)OC7CC(OC7COP(=S)(O)O)N8C=NC9=C8N=C(NC9=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
InChI
InChI=1S/C167H208N73O88P17S17/c1-57-26-227(166(259)222-137(57)242)100-13-63(316-333(266,350)288-37-85-71(21-108(305-85)236-52-190-120-132(236)205-158(178)217-146(120)251)324-341(274,358)294-43-91-74(24-111(311-91)239-55-193-123-135(239)208-161(181)220-149(123)254)327-344(277,361)292-40-88-66(16-103(308-88)231-47-185-115-127(231)200-153(173)212-141(115)246)319-336(269,353)281-30-78-60(10-97(297-78)224-6-3-93(168)195-163(224)256)313-330(263,347)280-28-76-59(241)9-96(296-76)229-45-183-113-125(229)198-151(171)210-139(113)244)81(300-100)33-285-340(273,357)323-70-20-107(235-51-189-119-131(235)204-157(177)216-145(119)250)304-84(70)36-287-332(265,349)315-62-12-99(226-8-5-95(170)197-165(226)258)299-80(62)32-283-338(271,355)321-68-18-105(233-49-187-117-129(233)202-155(175)214-143(117)248)310-90(68)42-293-345(278,362)328-75-25-112(240-56-194-124-136(240)209-162(182)221-150(124)255)312-92(75)44-295-342(275,359)325-72-22-109(237-53-191-121-133(237)206-159(179)218-147(121)252)306-86(72)38-289-334(267,351)317-64-14-101(228-27-58(2)138(243)223-167(228)260)301-82(64)34-284-339(272,356)322-69-19-106(234-50-188-118-130(234)203-156(176)215-144(118)249)303-83(69)35-286-331(264,348)314-61-11-98(225-7-4-94(169)196-164(225)257)298-79(61)31-282-337(270,354)320-67-17-104(232-48-186-116-128(232)201-154(174)213-142(116)247)309-89(67)41-291-343(276,360)326-73-23-110(238-54-192-122-134(238)207-160(180)219-148(122)253)307-87(73)39-290-335(268,352)318-65-15-102(302-77(65)29-279-329(261,262)346)230-46-184-114-126(230)199-152(172)211-140(114)245/h3-8,26-27,45-56,59-92,96-112,241H,9-25,28-44H2,1-2H3,(H,263,347)(H,264,348)(H,265,349)(H,266,350)(H,267,351)(H,268,352)(H,269,353)(H,270,354)(H,271,355)(H,272,356)(H,273,357)(H,274,358)(H,275,359)(H,276,360)(H,277,361)(H,278,362)(H2,168,195,256)(H2,169,196,257)(H2,170,197,258)(H,222,242,259)(H,223,243,260)(H2,261,262,346)(H3,171,198,210,244)(H3,172,199,211,245)(H3,173,200,212,246)(H3,174,201,213,247)(H3,175,202,214,248)(H3,176,203,215,249)(H3,177,204,216,250)(H3,178,205,217,251)(H3,179,206,218,252)(H3,180,207,219,253)(H3,181,208,220,254)(H3,182,209,221,255)
InChIKey
LPTPKCXQPBUKMS-UHFFFAOYSA-N
Compound name
1-[4-[[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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[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-[[3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-[[[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-(dihydroxyphosphinothioyloxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

5713.484 Da
Monoisotopic Mass

-11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 5714.4913 311.5
[M+Na]+ 5736.4732 311.5
[M-H]- 5712.4767 311.5
[M+NH4]+ 5731.5178 311.5
[M+K]+ 5752.4472 311.5
[M+H-H2O]+ 5696.4813 311.5
[M+HCOO]- 5758.4822 311.5
[M+CH3COO]- 5772.4979 311.5
[M+Na-2H]- 5734.4587 311.5
[M]+ 5713.4835 311.5
[M]- 5713.4845 311.5
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.