The molecule is a single-strand DNA oligonucleotide comprised of four deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-A-G-T-G-A-T-T-A-T-G-G-A-C-G-G, with a (6-4) lesion at the central two thymidine residues (PDB entry: 3VW3).
IUPAC name: [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[[(2R,4S,5R,10S,11R,13R,18R,19S)-11-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-8,18-dihydroxy-18,24-dimethyl-8,15,17,22-tetraoxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-dien-4-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=N)nc4O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(O)nc(=N)[nH]c54)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H]4O[C@@H]3COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n5cnc6c(N)ncnc65)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n5cnc6c(O)nc(=N)[nH]c65)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n5cc(C)c(O)nc5=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n5cnc6c(O)nc(=N)[nH]c65)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n5cnc6c(N)ncnc65)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n5cnc6c(O)nc(=N)[nH]c65)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n5ccc(=N)nc5O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H](n5cnc6c(O)nc(=N)[nH]c65)O[C@@H]3CO)N3C(=O)N=C(O)[C@](C)(O)[C@@H]3c3nc(=O)n4cc3C)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch3][Ring2][=Branch2][P][C@H1][C][C@H1][Branch2][#C][S][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][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][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][=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][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][C@@H1][Branch3][Ring1][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][#C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch3][Ring1][Ring2][#Branch2][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][#C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][S][N][C][=C][Branch1][C][C][C][Branch1][C][O][=N][C][Ring1][Branch2][=O][O][C@@H1][Ring1][=C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][O][C@@H1][Ring1][#C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=N][N][=C][Ring1][#Branch1][O][O][C@@H1][Ring1][=N][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@H1][Branch2][Ring1][Ring2][N][C][=N][C][C][Branch1][C][O][=N][C][=Branch1][C][=N][NH1][C][=Ring1][Branch2][Ring1][O][O][C@@H1][Ring1][S][C][O][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C@][Branch1][C][C][Branch1][C][O][C@@H1][Ring1][#Branch2][C][=N][C][=Branch1][C][=O][N][Ring2][=C][Branch2][C][=C][Ring1][#Branch1][C][O][Ring3][Ring1][Branch2][=C][C][=Branch1][C][=O][N][=C][Ring3][Ring1][=Branch2][Branch1][O]
InChI: InChI=1S/C178H221N74O106P17/c1-64-27-237-108-13-71(345-363(281,282)313-37-92-75(17-112(331-92)241-53-202-125-138(182)194-49-198-142(125)241)350-367(289,290)310-35-90-72(14-109(329-90)238-28-65(2)153(255)232-175(238)269)346-364(283,284)320-44-99-82(24-120(338-99)250-62-211-134-151(250)222-170(191)230-161(134)263)357-373(301,302)322-46-101-83(25-121(340-101)251-63-212-135-152(251)223-171(192)231-162(135)264)356-371(297,298)314-38-93-74(16-111(332-93)240-52-201-124-137(181)193-48-197-141(124)240)349-366(287,288)309-33-88-70(12-107(327-88)236-8-6-104(180)214-173(236)267)344-361(277,278)317-41-96-78(20-116(335-96)246-58-207-130-147(246)218-166(187)226-157(130)259)348-359(273,274)307-31-86-67(254)9-105(325-86)244-56-205-128-145(244)216-164(185)224-155(128)257)89(328-108)34-312-375(305,306)358-84-26-122(252-136(123(64)215-174(237)268)178(4,272)163(265)234-177(252)271)341-102(84)47-323-374(303,304)352-77-19-114(243-55-204-127-140(184)196-51-200-144(127)243)334-95(77)40-316-372(299,300)355-81-23-119(249-61-210-133-150(249)221-169(190)229-160(133)262)337-98(81)43-319-365(285,286)347-73-15-110(239-29-66(3)154(256)233-176(239)270)330-91(73)36-311-368(291,292)353-79-21-117(247-59-208-131-148(247)219-167(188)227-158(131)260)339-100(79)45-321-369(293,294)351-76-18-113(242-54-203-126-139(183)195-50-199-143(126)242)333-94(76)39-315-370(295,296)354-80-22-118(248-60-209-132-149(248)220-168(189)228-159(132)261)336-97(80)42-318-362(279,280)343-69-11-106(235-7-5-103(179)213-172(235)266)326-87(69)32-308-360(275,276)342-68-10-115(324-85(68)30-253)245-57-206-129-146(245)217-165(186)225-156(129)258/h5-8,27-29,48-63,67-102,105-122,136,253-254,272H,9-26,30-47H2,1-4H3,(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,291,292)(H,293,294)(H,295,296)(H,297,298)(H,299,300)(H,301,302)(H,303,304)(H,305,306)(H2,179,213,266)(H2,180,214,267)(H2,181,193,197)(H2,182,194,198)(H2,183,195,199)(H2,184,196,200)(H,232,255,269)(H,233,256,270)(H,234,265,271)(H3,185,216,224,257)(H3,186,217,225,258)(H3,187,218,226,259)(H3,188,219,227,260)(H3,189,220,228,261)(H3,190,221,229,262)(H3,191,222,230,263)(H3,192,223,231,264)/t67-,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+,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,136-,178+/m0/s1
Topological polar surface area: 2430.0
XLogP: -37.0