Molecule ID: 445350

IUPAC Name: (2R,4S,5R,10S,11R,13R,18R,19S)-4,8,18-trihydroxy-11-(hydroxymethyl)-18,24-dimethyl-8-oxo-7,9,12,26-tetraoxa-1,14,16,21-tetraza-8lambda5-phosphapentacyclo[18.2.2.12,5.110,13.014,19]hexacosa-20,23-diene-15,17,22-trione

Description: The molecule is a single-stranded DNA oligonucleotide consisting of two thymidine molecules linked (3'->5') and also with a C6-C4 bond. It results from irradiation at 254 nm of normal dTpT (PDB entry: 1EHL).

SMILES: Cc1cn2c(=O)nc1[C@@H]1N(C(=O)N=C(O)[C@]1(C)O)[C@H]1C[C@H](OP(=O)(O)OC[C@H]3O[C@@H]2C[C@@H]3O)[C@@H](CO)O1

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

InChI: InChI=1S/C20H27N4O12P/c1-8-5-23-13-3-9(26)12(35-13)7-33-37(31,32)36-10-4-14(34-11(10)6-25)24-16(15(8)21-18(23)28)20(2,30)17(27)22-19(24)29/h5,9-14,16,25-26,30H,3-4,6-7H2,1-2H3,(H,31,32)(H,22,27,29)/t9-,10-,11+,12+,13+,14+,16-,20+/m0/s1

Molecular Properties:
- Polar Surface Area: 217.0 Ų
- LogP: -3.6