Molecule ID: 131708365

IUPAC Name: (2R,3R,4S)-2-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-2-carboxy-4,5,6-trihydroxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-4-hydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-3-sulfooxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Description: The molecule is a heparin pentasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranosyl, and beta-D-glucopyranuronic acid joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA. It is a heparin pentasaccharide, an amino pentasaccharide and an oligosaccharide sulfate.

SMILES: CC(O)=N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2C(=O)O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@@H](C(=O)O)[C@@H](O[C@H]3O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]4OC(C(=O)O)=C[C@H](O)[C@H]4OS(=O)(=O)O)[C@H](O)[C@H]3NS(=O)(=O)O)[C@H](O)[C@H]2O)[C@@H]1O

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

InChI: InChI=1S/C32H48N2O39S4/c1-5(35)33-10-12(37)19(8(3-62-75(53,54)55)65-29(10)70-21-14(39)16(41)28(49)67-23(21)26(45)46)68-31-17(42)15(40)22(24(72-31)27(47)48)71-30-11(34-74(50,51)52)13(38)20(9(66-30)4-63-76(56,57)58)69-32-18(73-77(59,60)61)6(36)2-7(64-32)25(43)44/h2,6,8-24,28-32,34,36-42,49H,3-4H2,1H3,(H,33,35)(H,43,44)(H,45,46)(H,47,48)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)/t6-,8+,9+,10+,11+,12+,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24+,28+,29+,30+,31+,32-/m0/s1

Molecular Properties:
- Polar Surface Area: 677.0 Ų
- LogP: -11.7