trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate

C18H26NNa3O19S3 — CID 102462269

About trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate

trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate (PubChem CID 102462269) has the molecular formula C18H26NNa3O19S3 and a molecular weight of 725.57 g/mol. Its IUPAC name is trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate.

Molecular Properties

• Compound Name: trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate
• PubChem CID: 102462269
• Molecular Formula: C18H26NNa3O19S3
• Molecular Weight: 725.57 g/mol
• Exact Mass: 725.00
• IUPAC Name: trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate
• SMILES: O=S(=O)([O-])OC[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2ccccc2)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H29NO19S3.3Na/c20-10(6-19-9-4-2-1-3-5-9)13(22)14(23)11(21)7-34-18-17(38-41(31,32)33)15(24)16(37-40(28,29)30)12(36-18)8-35-39(25,26)27;;;/h1-5,10-24H,6-8H2,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3/t10-,11+,12-,13+,14+,15-,16+,17+,18+;;;/m0.../s1
• InChIKey: LSFVACDEKYLNPV-XTJAKYKSSA-K
• XLogP: -14.18
• TPSA: 330.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.57
LogP ≤ 5	-14.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate?

The IUPAC name of trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate (CID 102462269) is trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate.

What is the SMILES notation for trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate?

The canonical SMILES for trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate is O=S(=O)([O-])OC[C@@H]1O[C@@H](OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CNc2ccccc2)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate?

The InChIKey is LSFVACDEKYLNPV-XTJAKYKSSA-K. The full InChI is InChI=1S/C18H29NO19S3.3Na/c20-10(6-19-9-4-2-1-3-5-9)13(22)14(23)11(21)7-34-18-17(38-41(31,32)33)15(24)16(37-40(28,29)30)12(36-18)8-35-39(25,26)27;;;/h1-5,10-24H,6-8H2,(H,25,26,27)(H,28,29,30)(H,31,32,33);;;/q;3*+1/p-3/t10-,11+,12-,13+,14+,15-,16+,17+,18+;;;/m0.../s1.

What are the key properties of trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate?

trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate has a molecular weight of 725.57 g/mol, XLogP of -14.18, 16 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[(2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5S)-6-anilino-2,3,4,5-tetrahydroxyhexoxy]-4-hydroxy-3,5-disulfonatooxyoxan-2-yl]methyl sulfate is sourced from PubChem (CID 102462269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).