Heparinsodiumsalt
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CAS Number 76149-63-8
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Catalog Number io-406839
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Molecular Weight 595.5000
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SMILES C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O
| Size | QTY | Notes | |
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Heparinsodiumsalt is a member of carbohydrates and carbohydrate derivatives.
| 1 | Heparinsodiumsalt |
| 2 | (2R,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6S)-4,6-dihydroxy-5-(sulfoamino)-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid |
| 3 | Heparin derived disaccharide |
| 4 | IdoA2S(a1-4)a-GlcNS6S |
| 5 | SCHEMBL4593793 |
| Molecular Formula | C12H21NO20S3 |
|---|---|
| Canonical SMILES | C(C1C(C(C(C(O1)O)NS(=O)(=O)O)O)OC2C(C(C(C(O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O |
| Isomeric SMILES | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)NS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O |
| Molecular Weight | 595.5000 |
| InChIKey | OHJKXVLJWUPWQG-PNRHKHKDSA-N |
| InChI | InChI=1S/C12H21NO20S3/c14-4-3(13-34(20,21)22)11(19)30-2(1-29-35(23,24)25)7(4)31-12-9(33-36(26,27)28)6(16)5(15)8(32-12)10(17)18/h2-9,11-16,19H,1H2,(H,17,18)(H,20,21,22)(H,23,24,25)(H,26,27,28)/t2-,3-,4-,5+,6+,7-,8-,9-,11+,12-/m1/s1 |
| XLogP | -6.0000 |
| ExactMass | 594.9819 |
| MonoisotopicMass | 594.9819 |
| TPSA | 365.0000 |
| Complexity | 1090.0000 |
| Charge | 0.0000 |
| HBondDonorCount | 9 |
| HBondAcceptorCount | 21 |
| RotatableBondCount | 10 |
| HeavyAtomCount | 36 |
| IsotopeAtomCount | 0 |
| AtomStereoCount | 10 |
| DefinedAtomStereoCount | 10 |
| UndefinedAtomStereoCount | 0 |
| BondStereoCount | 0 |
| DefinedBondStereoCount | 0 |
| UndefinedBondStereoCount | 0 |
| CovalentUnitCount | 1 |
| PatentCount | 1573 |
| PatentFamilyCount | 519 |
| LiteratureCount | 19 |
