Bazlitoran

Structural Information

Molecular Formula

C₁₇₉H₂₃₃N₅₂O₁₀₁P₁₇S₁₇

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5OC)N6C=CC(=O)NC6=O)COP(=S)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7OC)N8C=NC9=C8N=C(NC9=O)N)COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)S)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=CC(=NC1=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=NC1=O)N)C)N1C=CC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OC)OP(=S)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)OC)O

InChI

InChI=1S/C179H233N52O101P17S17/c1-71-41-221(172(252)200-143(71)184)123-32-85(106(303-123)62-293-347(274,364)330-136-109(313-160(140(136)278-10)220-26-19-117(234)199-171(220)251)66-297-349(276,366)332-138-111(315-162(142(138)280-12)231-70-193-134-148(231)203-165(188)206-158(134)245)65-296-346(273,363)328-92-39-130(228-48-78(8)155(242)213-179(228)259)310-105(92)60-289-337(264,354)320-84-31-122(218-24-17-115(183)197-169(218)249)302-98(84)53-285-341(268,358)324-89-36-127(225-45-75(5)152(239)210-176(225)256)308-103(89)58-291-344(271,361)329-93-40-131(229-68-191-132-144(185)189-67-190-146(132)229)311-107(93)61-292-343(270,360)326-86-33-124(222-42-72(2)149(236)207-173(222)253)304-99(86)54-281-333(260,350)316-80-27-119(298-94(80)49-232)215-21-14-112(180)194-166(215)246)321-338(265,355)282-50-95-81(28-118(299-95)214-20-13-79-145(214)201-163(186)204-156(79)243)317-334(261,351)286-55-100-90(37-128(305-100)226-46-76(6)153(240)211-177(226)257)325-342(269,359)290-57-102-88(35-126(307-102)224-44-74(4)151(238)209-175(224)255)323-340(267,357)284-51-96-82(29-120(300-96)216-22-15-113(181)195-167(216)247)318-335(262,352)287-56-101-87(34-125(306-101)223-43-73(3)150(237)208-174(223)254)322-339(266,356)283-52-97-83(30-121(301-97)217-23-16-114(182)196-168(217)248)319-336(263,353)288-59-104-91(38-129(309-104)227-47-77(7)154(241)212-178(227)258)327-345(272,362)295-64-110-137(141(279-11)161(314-110)230-69-192-133-147(230)202-164(187)205-157(133)244)331-348(275,365)294-63-108-135(235)139(277-9)159(312-108)219-25-18-116(233)198-170(219)250/h13-26,41-48,67-70,80-111,118-131,135-142,159-162,232,235H,27-40,49-66H2,1-12H3,(H,260,350)(H,261,351)(H,262,352)(H,263,353)(H,264,354)(H,265,355)(H,266,356)(H,267,357)(H,268,358)(H,269,359)(H,270,360)(H,271,361)(H,272,362)(H,273,363)(H,274,364)(H,275,365)(H,276,366)(H2,180,194,246)(H2,181,195,247)(H2,182,196,248)(H2,183,197,249)(H2,184,200,252)(H2,185,189,190)(H,198,233,250)(H,199,234,251)(H,207,236,253)(H,208,237,254)(H,209,238,255)(H,210,239,256)(H,211,240,257)(H,212,241,258)(H,213,242,259)(H3,186,201,204,243)(H3,187,202,205,244)(H3,188,203,206,245)/t80-,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+,111+,118+,119+,120+,121+,122+,123+,124+,125+,126+,127+,128+,129+,130+,131+,135+,136+,137+,138+,139+,140+,141+,142+,159+,160+,161+,162+,333?,334?,335?,336?,337?,338?,339?,340?,341?,342?,343?,344?,345?,346?,347?,348?,349?/m0/s1

InChIKey

HDRGJRSISASRAJ-WKPMUQCKSA-N

Compound name

1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-sulfanylphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

Related CIDs

• CID 119058029