CID 168325608

Cenersen

Structural Information

Molecular Formula
C195H253N66O106P19S19
SMILES
CC1=CN(C(=O)N=C1O)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)OC8CC(OC8COP(=S)(O)OC9CC(OC9COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1COP(=S)(O)OC1CC(OC1CO)N1C=CC(=N)N=C1O)N1C=NC2=C1NC(=N)N=C2O)N1C=NC2=C1NC(=N)N=C2O)N1C=CC(=N)N=C1O)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=NC1=O)O)C)N1C=NC2=C1NC(=N)N=C2O)N1C=C(C(=NC1=O)O)C)N1C=CC(=N)N=C1O)N1C=C(C(=NC1=O)O)C)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)O)C)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1NC(=N)N=C2O)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=N)N=C1O)OP(=S)(O)OCC1C(C(C(O1)N1C=NC2=C(N=CN=C21)N)OC)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=N)N=C1O)OC)OP(=S)(O)OCC1C(C(C(O1)N1C=CC(=N)N=C1O)OC)O
InChI
InChI=1S/C195H253N66O106P19S19/c1-77-43-250(190(282)236-165(77)264)134-32-89(107(336-134)56-317-370(290,389)351-85-28-130(244-20-12-122(198)222-184(244)276)332-103(85)52-313-375(295,394)357-91-34-136(252-45-79(3)167(266)238-192(252)284)340-111(91)60-321-382(302,401)364-99-42-144(260-75-219-150-164(260)231-181(209)235-174(150)273)344-115(99)64-324-378(298,397)360-94-37-139(255-48-82(6)170(269)241-195(255)287)339-110(94)59-320-381(301,400)361-95-38-140(256-71-214-145-157(204)210-69-212-159(145)256)341-112(95)61-322-372(292,391)353-87-30-132(246-22-14-124(200)224-186(246)278)333-104(87)53-314-379(299,398)363-98-41-143(259-74-218-149-163(259)230-180(208)234-173(149)272)345-116(98)65-325-383(303,402)365-96-39-141(257-72-216-147-161(257)228-178(206)232-171(147)270)342-113(96)62-310-368(288,387)349-83-26-128(329-100(83)49-262)242-18-10-120(196)220-182(242)274)355-373(293,392)311-50-101-84(27-129(330-101)243-19-11-121(197)221-183(243)275)350-369(289,388)316-55-106-90(33-135(335-106)251-44-78(2)166(265)237-191(251)283)356-374(294,393)312-51-102-86(29-131(331-102)245-21-13-123(199)223-185(245)277)352-371(291,390)318-57-108-92(35-137(337-108)253-46-80(4)168(267)239-193(253)285)358-376(296,395)319-58-109-93(36-138(338-109)254-47-81(5)169(268)240-194(254)286)359-377(297,396)323-63-114-97(40-142(343-114)258-73-217-148-162(258)229-179(207)233-172(148)271)362-380(300,399)315-54-105-88(31-133(334-105)247-23-15-125(201)225-187(247)279)354-384(304,403)327-67-119-153(156(309-9)177(348-119)261-76-215-146-158(205)211-70-213-160(146)261)367-386(306,405)328-68-118-152(155(308-8)176(347-118)249-25-17-127(203)227-189(249)281)366-385(305,404)326-66-117-151(263)154(307-7)175(346-117)248-24-16-126(202)226-188(248)280/h10-25,43-48,69-76,83-119,128-144,151-156,175-177,262-263H,26-42,49-68H2,1-9H3,(H,288,387)(H,289,388)(H,290,389)(H,291,390)(H,292,391)(H,293,392)(H,294,393)(H,295,394)(H,296,395)(H,297,396)(H,298,397)(H,299,398)(H,300,399)(H,301,400)(H,302,401)(H,303,402)(H,304,403)(H,305,404)(H,306,405)(H2,196,220,274)(H2,197,221,275)(H2,198,222,276)(H2,199,223,277)(H2,200,224,278)(H2,201,225,279)(H2,202,226,280)(H2,203,227,281)(H2,204,210,212)(H2,205,211,213)(H,236,264,282)(H,237,265,283)(H,238,266,284)(H,239,267,285)(H,240,268,286)(H,241,269,287)(H3,206,228,232,270)(H3,207,229,233,271)(H3,208,230,234,272)(H3,209,231,235,273)
InChIKey
UTNSIDJKCKLZLN-UHFFFAOYSA-N
Compound name
1-[5-[[[2-[[[2-[[[2-[[[2-[[[2-[[[2-[[[5-(6-aminopurin-9-yl)-2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[2-[[hydroxy-[5-(2-hydroxy-4-iminopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[3-[[3-[[3-[[3-[[3-[[5-(6-aminopurin-9-yl)-3-[hydroxy-[[3-[hydroxy-[[3-hydroxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy]phosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-hydroxy-2-imino-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-hydroxy-5-methyl-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-hydroxy-4-iminopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-4-hydroxy-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

316
Patents

6410.6143 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 6411.6216 311.5
[M+Na]+ 6433.6035 311.5
[M-H]- 6409.6070 311.5
[M+NH4]+ 6428.6481 311.5
[M+K]+ 6449.5775 311.5
[M+H-H2O]+ 6393.6116 311.5
[M+HCOO]- 6455.6125 311.5
[M+CH3COO]- 6469.6282 311.5
[M+Na-2H]- 6431.5890 311.5
[M]+ 6410.6138 311.5
[M]- 6410.6148 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

literature stripe

Patent stripe

No patent data available for this compound.