Molecule ID: 71768107

IUPAC Name: nan

Description: The molecule is a cyclic oligonucleotide consisting of TGCGAATTCGCT and TGCGAATTCGCT strands of DNA linked by hydrogen bonding between the base pairs and also covalently via two disulfanediyldiethane-1,2-diyl linkages between the N-3 atoms of the terminal thymidine residues.

SMILES: Cc1cn([C@H]2C[C@@H]3OP(=O)(O)OC[C@H]4O[C@@H](n5cc(C)c(O)nc5=O)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(N)ncnc65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5ccc(=N)nc5O)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@@H](n5cnc6c(O)nc(=N)[nH]c65)C[C@@H]4OP(=O)(O)OC[C@H]4O[C@H](C[C@@H]4O)n4cc(C)c(=O)n(c4=O)CCSSCCn4c(=O)c(C)cn(c4=O)[C@H]4C[C@H](OP(=O)(O)OC[C@H]5O[C@@H](n6ccc(=N)nc6O)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(O)nc(=N)[nH]c76)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6ccc(=N)nc6O)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6cc(C)c(O)nc6=O)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6cc(C)c(O)nc6=O)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(N)ncnc76)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(O)nc(=N)[nH]c76)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6ccc(=N)nc6O)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@@H](n6cnc7c(O)nc(=N)[nH]c76)C[C@@H]5OP(=O)(O)OC[C@H]5O[C@H](C[C@@H]5O)n5cc(C)c(=O)n(c5=O)CCSSCCn5c(=O)c(C)cn(c5=O)[C@H]5C[C@H](OP(=O)(O)OC[C@H]6O[C@@H](n7ccc(=N)nc7O)C[C@@H]6OP(=O)(O)OC[C@H]6O[C@@H](n7cnc8c(O)nc(=N)[nH]c87)C[C@@H]6OP(=O)(O)OC[C@H]6O[C@@H](n7ccc(=N)nc7O)C[C@@H]6OP(=O)(O)OC[C@H]3O2)[C@@H](CO)O5)[C@@H](CO)O4)c(=O)nc1O

SELFIES: [C][C][=C][N][Branch3][Branch1][=Branch1][=Branch1][C@H1][C][C@@H1][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][=Branch1][C][C@@H1][Ring1][Branch1][O][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][Branch2][=O][C][C][S][S][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][N][Branch1][Branch1][C][Ring1][Branch2][=O][C@H1][C][C@H1][Branch3][Ring2][Ring1][P][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][C][C@@H1][Ring1][=C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C][C@@H1][Ring1][#C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch1][=Branch1][C][C@@H1][Ring1][Branch1][O][N][C][=C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][Ring1][Branch2][=O][C][C][S][S][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][N][Branch1][Branch1][C][Ring1][Branch2][=O][C@H1][C][C@H1][Branch2][=Branch2][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][C][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][=N][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Ring3][Ring1][#C][N][O][Ring3][Ring1][#C][#C][C@@H1][Branch1][Ring1][C][O][O][Ring2][=Branch1][O][C@@H1][Branch1][Ring1][C][O][O][Ring3][Ring1][=Branch1][Ring1][C][=Branch1][C][=O][N][=C][Ring3][Ring1][S][=C][O]

InChI: InChI=1S/C242H310N84O144P22S4/c1-99-53-309(235(351)295-209(99)331)169-39-117-141(435-169)71-411-475(367,368)451-113-35-165(301-17-11-157(245)279-231(301)347)431-137(113)67-407-485(387,388)467-127-49-181(323-95-273-191-205(323)285-225(255)291-215(191)337)445-151(127)81-421-479(375,376)453-111-33-163(299-15-9-155(243)277-229(299)345)429-135(111)65-405-473(363,364)449-109-31-173(425-131(109)61-327)315-59-105(7)221(343)307(241(315)357)23-27-495-493-25-21-305-219(341)103(5)57-313(239(305)355)161-29-107(329)133(427-161)64-404-472(361,362)462-126-48-180(322-94-272-190-204(322)284-224(254)290-214(190)336)444-150(126)80-420-478(373,374)456-116-38-168(304-20-14-160(248)282-234(304)350)434-140(116)70-410-488(393,394)470-130-52-184(326-98-276-194-208(326)288-228(258)294-218(194)340)448-154(130)84-424-492(401,402)466-124-46-178(320-92-270-188-198(252)262-88-266-202(188)320)442-148(124)78-418-490(397,398)464-122-44-176(318-90-268-186-196(250)260-86-264-200(186)318)440-146(122)76-416-484(385,386)460-120-42-172(312-56-102(4)212(334)298-238(312)354)438-144(120)74-414-482(381,382)458-118-40-170(310-54-100(2)210(332)296-236(310)352)436-142(118)72-412-476(369,370)452-114-36-166(302-18-12-158(246)280-232(302)348)432-138(114)68-408-486(389,390)468-128-50-182(324-96-274-192-206(324)286-226(256)292-216(192)338)446-152(128)82-422-480(377,378)454-112-34-164(300-16-10-156(244)278-230(300)346)430-136(112)66-406-474(365,366)450-110-32-174(426-132(110)62-328)316-60-106(8)222(344)308(242(316)358)24-28-496-494-26-22-306-220(342)104(6)58-314(240(306)356)162-30-108(330)134(428-162)63-403-471(359,360)461-125-47-179(321-93-271-189-203(321)283-223(253)289-213(189)335)443-149(125)79-419-477(371,372)455-115-37-167(303-19-13-159(247)281-233(303)349)433-139(115)69-409-487(391,392)469-129-51-183(325-97-275-193-207(325)287-227(257)293-217(193)339)447-153(129)83-423-491(399,400)465-123-45-177(319-91-269-187-197(251)261-87-265-201(187)319)441-147(123)77-417-489(395,396)463-121-43-175(317-89-267-185-195(249)259-85-263-199(185)317)439-145(121)75-415-483(383,384)459-119-41-171(311-55-101(3)211(333)297-237(311)353)437-143(119)73-413-481(379,380)457-117/h9-20,53-60,85-98,107-154,161-184,327-330H,21-52,61-84H2,1-8H3,(H,359,360)(H,361,362)(H,363,364)(H,365,366)(H,367,368)(H,369,370)(H,371,372)(H,373,374)(H,375,376)(H,377,378)(H,379,380)(H,381,382)(H,383,384)(H,385,386)(H,387,388)(H,389,390)(H,391,392)(H,393,394)(H,395,396)(H,397,398)(H,399,400)(H,401,402)(H2,243,277,345)(H2,244,278,346)(H2,245,279,347)(H2,246,280,348)(H2,247,281,349)(H2,248,282,350)(H2,249,259,263)(H2,250,260,264)(H2,251,261,265)(H2,252,262,266)(H,295,331,351)(H,296,332,352)(H,297,333,353)(H,298,334,354)(H3,253,283,289,335)(H3,254,284,290,336)(H3,255,285,291,337)(H3,256,286,292,338)(H3,257,287,293,339)(H3,258,288,294,340)/t107-,108-,109-,110-,111-,112-,113-,114-,115-,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+,153+,154+,161+,162+,163+,164+,165+,166+,167+,168+,169+,170+,171+,172+,173+,174+,175+,176+,177+,178+,179+,180+,181+,182+,183+,184+/m0/s1

Molecular Properties:
- Polar Surface Area: 3130.0 Ų
- LogP: -45.6