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
2
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 324.6
[M+Na]+ 6433.6035 324.6
[M+NH4]+ 6428.6481 324.6
[M+K]+ 6449.5775 324.6
[M-H]- 6409.6070 324.6
[M+Na-2H]- 6431.5890 324.6
[M]+ 6410.6138 324.6
[M]- 6410.6148 324.6
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.