Atl1102

Structural Information

Molecular Formula

C₂₃₃H₃₂₇N₆₀O₁₂₉P₁₉S₁₉

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]5C[C@@H](O[C@@H]5COP(=S)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@@H]1[C@H](O[C@H]([C@H]1OCCOC)N1C=NC2=C1N=C(NC2=O)N)COP(=O)(O[C@@H]1[C@H](O[C@H]([C@H]1OCCOC)N1C=C(C(=O)NC1=O)C)COP(=S)(O)O[C@@H]1[C@H](O[C@H]([C@H]1OCCOC)N1C=C(C(=NC1=O)N)C)CO)S)N1C=NC2=C(N=CN=C21)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=C(C(=NC1=O)N)C)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)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=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N1C=C(C(=O)NC1=O)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N1C=C(C(=NC1=O)N)C)OCCOC)OP(=S)(O)OC[C@@H]1[C@H]([C@@H]([C@@H](O1)N1C=C(C(=O)NC1=O)C)OCCOC)O

InChI

InChI=1S/C233H327N60O129P19S19/c1-100-58-274(219(309)253-180(100)234)144-49-115(125(384-144)74-365-424(325,443)405-117-51-146(276-64-106(7)193(297)265-225(276)315)387-128(117)77-370-429(330,448)412-123-57-152(291-97-251-156-190(291)259-217(242)262-203(156)307)392-132(123)81-372-430(331,449)410-121-55-150(289-95-248-153-185(239)244-93-246-187(153)289)390-133(121)82-373-432(333,451)421-168-143(403-215(179(168)364-48-37-353-26)293-99-252-157-191(293)260-218(243)263-204(157)308)92-383-440(341,459)420-164-139(399-211(175(164)360-44-33-349-22)286-70-112(13)199(303)271-231(286)321)85-376-434(335,453)413-159-124(73-294)393-206(170(159)355-39-28-344-17)280-59-101(2)181(235)254-220(280)310)404-423(324,442)366-75-127-119(53-148(386-127)278-66-108(9)195(299)267-227(278)317)408-427(328,446)371-80-131-122(56-151(391-131)290-96-250-155-189(290)258-216(241)261-202(155)306)411-428(329,447)369-78-129-118(52-147(388-129)277-65-107(8)194(298)266-226(277)316)407-425(326,444)367-76-126-116(50-145(385-126)275-63-105(6)192(296)264-224(275)314)406-426(327,445)368-79-130-120(54-149(389-130)279-67-109(10)196(300)268-228(279)318)409-431(332,450)375-84-135-160(174(359-43-32-348-21)210(398-135)285-69-111(12)198(302)270-230(285)320)415-435(336,454)378-87-137-162(172(357-41-30-346-19)208(396-137)282-61-103(4)183(237)256-222(282)312)416-436(337,455)379-88-138-163(173(358-42-31-347-20)209(397-138)283-62-104(5)184(238)257-223(283)313)417-439(340,458)382-91-142-167(178(363-47-36-352-25)214(402-142)292-98-249-154-186(240)245-94-247-188(154)292)422-441(342,460)381-90-141-166(177(362-46-35-351-24)213(401-141)288-72-114(15)201(305)273-233(288)323)419-438(339,457)380-89-140-165(176(361-45-34-350-23)212(400-140)287-71-113(14)200(304)272-232(287)322)418-437(338,456)377-86-136-161(171(356-40-29-345-18)207(395-136)281-60-102(3)182(236)255-221(281)311)414-433(334,452)374-83-134-158(295)169(354-38-27-343-16)205(394-134)284-68-110(11)197(301)269-229(284)319/h58-72,93-99,115-152,158-179,205-215,294-295H,27-57,73-92H2,1-26H3,(H,324,442)(H,325,443)(H,326,444)(H,327,445)(H,328,446)(H,329,447)(H,330,448)(H,331,449)(H,332,450)(H,333,451)(H,334,452)(H,335,453)(H,336,454)(H,337,455)(H,338,456)(H,339,457)(H,340,458)(H,341,459)(H,342,460)(H2,234,253,309)(H2,235,254,310)(H2,236,255,311)(H2,237,256,312)(H2,238,257,313)(H2,239,244,246)(H2,240,245,247)(H,264,296,314)(H,265,297,315)(H,266,298,316)(H,267,299,317)(H,268,300,318)(H,269,301,319)(H,270,302,320)(H,271,303,321)(H,272,304,322)(H,273,305,323)(H3,241,258,261,306)(H3,242,259,262,307)(H3,243,260,263,308)/t115-,116-,117-,118-,119-,120-,121-,122-,123-,124+,125+,126+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,147+,148+,149+,150+,151+,152+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,205+,206+,207+,208+,209+,210+,211+,212+,213+,214+,215+,423?,424?,425?,426?,427?,428?,429?,430?,431?,432?,433?,434?,435?,436?,437?,438?,439?,440?,441?/m0/s1

InChIKey

UOPBFRWSLDUYRB-MMWRFBTQSA-N

Compound name

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

Related CIDs

• CID 172866244