Molecule ID: 86289601

IUPAC Name: [(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-(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-(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] [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate

Description: The molecule is a single-strand DNA oligonucleotide comprised of three deoxyadenosine, two deoxycytidine, four thymidine and eight deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence G-C-G-T-G-A-T-T-A-T-G-G-A-C, with a (6-4) lesion at the central two thymidine residues.

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]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](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][Ring1][S][Branch2][C@H1][C][C@H1][Branch2][O][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][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][C@@H1][Branch3][Ring1][=Branch1][#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][O][C@@H1][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C][C@@H1][Branch2][#C][S][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][=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][O][=N][C][=C][Ring1][#Branch1][C][O][Ring3][Ring1][Ring1][#Branch1][C][=Branch1][C][=O][N][=C][Ring3][Ring1][Ring1][=C][O]

InChI: InChI=1S/C138H173N54O83P13/c1-51-23-181-86-12-57(265-279(216,217)241-33-75-61(16-90(256-75)185-44-156-100-109(142)150-41-153-112(100)185)269-282(222,223)238-30-72-58(13-87(253-72)182-24-52(2)119(195)176-135(182)206)266-280(218,219)246-37-79-65(20-95(260-79)190-49-161-105-117(190)169-130(147)174-124(105)200)274-286(230,231)247-38-80-66(21-96(261-80)191-50-162-106-118(191)170-131(148)175-125(106)201)273-284(226,227)242-32-74-60(15-89(255-74)184-43-155-99-108(141)149-40-152-111(99)184)268-276(210,211)236-27-69-54(194)9-84(250-69)179-7-5-82(139)163-132(179)203)71(252-86)29-240-288(234,235)275-67-22-97(192-107(98(51)165-134(181)205)138(4,209)126(202)178-137(192)208)262-81(67)39-248-287(232,233)270-62-17-91(186-45-157-101-110(143)151-42-154-113(101)186)257-76(62)34-243-285(228,229)272-64-19-94(189-48-160-104-116(189)168-129(146)173-123(104)199)259-78(64)36-245-281(220,221)267-59-14-88(183-25-53(3)120(196)177-136(183)207)254-73(59)31-239-283(224,225)271-63-18-93(188-47-159-103-115(188)167-128(145)172-122(103)198)258-77(63)35-244-278(214,215)264-56-11-85(180-8-6-83(140)164-133(180)204)251-70(56)28-237-277(212,213)263-55-10-92(249-68(55)26-193)187-46-158-102-114(187)166-127(144)171-121(102)197/h5-8,23-25,40-50,54-81,84-97,107,193-194,209H,9-22,26-39H2,1-4H3,(H,210,211)(H,212,213)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H,224,225)(H,226,227)(H,228,229)(H,230,231)(H,232,233)(H,234,235)(H2,139,163,203)(H2,140,164,204)(H2,141,149,152)(H2,142,150,153)(H2,143,151,154)(H,176,195,206)(H,177,196,207)(H,178,202,208)(H3,144,166,171,197)(H3,145,167,172,198)(H3,146,168,173,199)(H3,147,169,174,200)(H3,148,170,175,201)/t54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,107-,138+/m0/s1

Molecular Properties:
- Polar Surface Area: 1850.0 Ų
- LogP: -28.2