T30695-s4

Structural Information

Molecular Formula

C₁₆₈H₂₀₈N₇₀O₁₀₂P₁₆S₂

SMILES

CC1=CN(C(=O)NC1=O)C[C@@H](COP(=O)(O)O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5CO)N6C=NC7=C6N=C(NC7=O)N)N8C=C(C(=O)NC8=O)C)N9C=NC1=C9N=C(NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=O)(OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)O)S

InChI

InChI=1S/C168H208N70O102P16S2/c1-57-22-222(164(258)217-135(57)241)27-62(29-293-342(265,266)326-68-11-100(228-46-182-112-124(228)194-153(170)206-141(112)247)315-84(68)34-300-349(279,280)333-74-17-106(234-52-188-118-130(234)200-159(176)212-147(118)253)318-87(74)37-299-345(271,272)329-67-10-98(226-26-61(5)139(245)221-168(226)262)313-94(67)44-308-356(292,358)339-64-7-99(309-79(64)28-239)227-45-181-111-123(227)193-152(169)205-140(111)246)325-341(263,264)294-31-83-69(12-101(314-83)229-47-183-113-125(229)195-154(171)207-142(113)248)330-348(277,278)301-38-90-75(18-107(321-90)235-53-189-119-131(235)201-160(177)213-148(119)254)336-351(283,284)302-39-88-70(13-102(319-88)230-48-184-114-126(230)196-155(172)208-143(114)249)331-346(273,274)295-32-81-65(8-96(311-81)224-24-59(3)137(243)219-166(224)260)327-343(267,268)297-35-85-72(15-104(316-85)232-50-186-116-128(232)198-157(174)210-145(116)251)334-350(281,282)304-41-91-76(19-108(322-91)236-54-190-120-132(236)202-161(178)214-149(120)255)337-352(285,286)303-40-89-71(14-103(320-89)231-49-185-115-127(231)197-156(173)209-144(115)250)332-347(275,276)296-33-82-66(9-97(312-82)225-25-60(4)138(244)220-167(225)261)328-344(269,270)298-36-86-73(16-105(317-86)233-51-187-117-129(233)199-158(175)211-146(117)252)335-353(287,288)305-42-92-77(20-109(323-92)237-55-191-121-133(237)203-162(179)215-150(121)256)338-354(289,290)306-43-93-78(21-110(324-93)238-56-192-122-134(238)204-163(180)216-151(122)257)340-355(291,357)307-30-80-63(240)6-95(310-80)223-23-58(2)136(242)218-165(223)259/h22-26,45-56,62-110,239-240H,6-21,27-44H2,1-5H3,(H,263,264)(H,265,266)(H,267,268)(H,269,270)(H,271,272)(H,273,274)(H,275,276)(H,277,278)(H,279,280)(H,281,282)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,357)(H,292,358)(H,217,241,258)(H,218,242,259)(H,219,243,260)(H,220,244,261)(H,221,245,262)(H3,169,193,205,246)(H3,170,194,206,247)(H3,171,195,207,248)(H3,172,196,208,249)(H3,173,197,209,250)(H3,174,198,210,251)(H3,175,199,211,252)(H3,176,200,212,253)(H3,177,201,213,254)(H3,178,202,214,255)(H3,179,203,215,256)(H3,180,204,216,257)/t62-,63?,64?,65-,66-,67?,68-,69-,70-,71-,72-,73-,74-,75-,76-,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+,106+,107+,108+,109+,110+,355?,356?/m0/s1

InChIKey

LSBBBQRWHKUYFJ-KWPWMPARSA-N

Compound name

[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S)-2-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate

Related CIDs

• CID 145999334
• CID 146000660