ISIS 2302

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4TWN6SZB8W

Structure

InChI Key ZMJWRJKGPUDEOX-LMXUULCNSA-N
Smiles [Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].CC1=CN([C@H]2C[C@H](O[P]([O-])(=S)OC[C@H]3O[C@H](C[C@@H]3O[P]([O-])(=S)OC[C@H]4O[C@H](C[C@@H]4O)n5cnc6c(N)ncnc56)N7C=CC(=NC7=O)N)[C@@H](CO[P]([O-])(=S)O[C@H]8C[C@@H](O[C@@H]8CO[P]([O-])(=S)O[C@H]9C[C@@H](O[C@@H]9CO[P]([O-])(=S)O[C@H]%10C[C@@H](O[C@@H]%10CO[P]([O-])(=S)O[C@H]%11C[C@@H](O[C@@H]%11CO[P]([S-])(=O)O[C@H]%12C[C@@H](O[C@@H]%12CO[P]([O-])(=S)O[C@H]%13C[C@@H](O[C@@H]%13CO[P]([O-])(=S)O[C@H]%14C[C@@H](O[C@@H]%14CO[P]([O-])(=S)O[C@H]%15C[C@@H](O[C@@H]%15CO[P]([O-])(=S)O[C@H]%16C[C@@H](O[C@@H]%16CO[P]([O-])(=S)O[C@H]%17C[C@@H](O[C@@H]%17CO[P]([O-])(=S)O[C@H]%18C[C@@H](O[C@@H]%18CO[P]([O-])(=S)O[C@H]%19C[C@@H](O[C@@H]%19CO[P]([O-])(=S)O[C@H]%20C[C@@H](O[C@@H]%20CO[P]([O-])(=S)O[C@H]%21C[C@@H](O[C@@H]%21CO[P]([O-])(=S)O[C@H]%22C[C@@H](O[C@@H]%22CO[P]([O-])(=S)O[C@H]%23C[C@@H](O[C@@H]%23CO[P]([O-])(=S)O[C@H]%24C[C@@H](O[C@@H]%24CO)n%25cnc%26C(=O)NC(=Nc%25%26)N)N%27C=CC(=NC%27=O)N)N%28C=CC(=NC%28=O)N)N%29C=CC(=NC%29=O)N)n%30cnc%31c(N)ncnc%30%31)n%32cnc%33c(N)ncnc%32%33)n%34cnc%35C(=O)NC(=Nc%34%35)N)N%36C=CC(=NC%36=O)N)N%37C=C(C)C(=O)NC%37=O)n%38cnc%39C(=O)NC(=Nc%38%39)N)n%40cnc%41C(=O)NC(=Nc%40%41)N)N%42C=CC(=NC%42=O)N)n%43cnc%44c(N)ncnc%43%44)N%45C=C(C)C(=O)NC%45=O)N%46C=CC(=NC%46=O)N)N%47C=CC(=NC%47=O)N)n%48cnc%49C(=O)NC(=Nc%48%49)N)O2)C(=O)NC1=O
InChI
InChI=1S/C192H244N75O98P19S19/c1-76-40-256(190(286)245-169(76)270)136-30-89(357-376(299,395)314-50-106-84(25-131(334-106)251-15-7-122(196)230-185(251)281)351-370(293,389)312-49-105-87(28-134(333-105)254-18-10-125(199)233-188(254)284)355-374(297,393)323-59-115-97(38-145(343-115)266-74-225-154-167(266)238-180(208)243-175(154)276)364-381(304,400)319-55-111-90(31-137(339-111)257-41-77(2)170(271)246-191(257)287)356-375(298,394)313-46-102-81(22-128(330-102)248-12-4-119(193)227-182(248)278)348-366(289,385)308-44-100-79(269)20-127(328-100)259-67-218-147-156(201)210-63-214-160(147)259)110(338-136)54-318-380(303,399)359-92-33-139(260-68-219-148-157(202)211-64-215-161(148)260)340-112(92)56-320-373(296,392)354-88-29-135(255-19-11-126(200)234-189(255)285)336-108(88)52-316-379(302,398)363-96-37-144(265-73-224-153-166(265)237-179(207)242-174(153)275)346-118(96)62-326-384(307,403)365-98-39-146(267-75-226-155-168(267)239-181(209)244-176(155)277)344-116(98)60-324-377(300,396)358-91-32-138(258-42-78(3)171(272)247-192(258)288)337-109(91)53-317-371(294,390)352-85-26-132(252-16-8-123(197)231-186(252)282)335-107(85)51-315-378(301,397)362-95-36-143(264-72-223-152-165(264)236-178(206)241-173(152)274)345-117(95)61-325-383(306,402)361-94-35-141(262-70-221-150-159(204)213-66-217-163(150)262)342-114(94)58-322-382(305,401)360-93-34-140(261-69-220-149-158(203)212-65-216-162(149)261)341-113(93)57-321-372(295,391)353-86-27-133(253-17-9-124(198)232-187(253)283)332-104(86)48-311-369(292,388)350-83-24-130(250-14-6-121(195)229-184(250)280)331-103(83)47-310-368(291,387)349-82-23-129(249-13-5-120(194)228-183(249)279)329-101(82)45-309-367(290,386)347-80-21-142(327-99(80)43-268)263-71-222-151-164(263)235-177(205)240-172(151)273/h4-19,40-42,63-75,79-118,127-146,268-269H,20-39,43-62H2,1-3H3,(H,289,385)(H,290,386)(H,291,387)(H,292,388)(H,293,389)(H,294,390)(H,295,391)(H,296,392)(H,297,393)(H,298,394)(H,299,395)(H,300,396)(H,301,397)(H,302,398)(H,303,399)(H,304,400)(H,305,401)(H,306,402)(H,307,403)(H2,193,227,278)(H2,194,228,279)(H2,195,229,280)(H2,196,230,281)(H2,197,231,282)(H2,198,232,283)(H2,199,233,284)(H2,200,234,285)(H2,201,210,214)(H2,202,211,215)(H2,203,212,216)(H2,204,213,217)(H,245,270,286)(H,246,271,287)(H,247,272,288)(H3,205,235,240,273)(H3,206,236,241,274)(H3,207,237,242,275)(H3,208,238,243,276)(H3,209,239,244,277)/t79-,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+,111+,112+,113+,114+,115+,116+,117+,118+,127+,128+,129+,130+,131+,132+,133+,134+,135+,136+,137+,138+,139+,140+,141+,142+,143+,144+,145+,146+,366?,367?,368?,369?,370?,371?,372?,373?,374?,375?,376?,377?,378?,379?,380?,381?,382?,383?,384?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C192H244N75O98P19S19
Molecular Weight 6363.61
AlogP -0.21
Hydrogen Bond Acceptor 168.0
Hydrogen Bond Donor 59.0
Number of Rotational Bond 116.0
Polar Surface Area 2352.11
Heavy Atoms 403.0

Cross References

Resources Reference
CAS NUMBER 331257-52-4
NORMAN SUSDAT
FDA SRS 4TWN6SZB8W
CONTENTS