(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid

C20H28N2O12S — CID 67597841

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid (PubChem CID 67597841) has the molecular formula C20H28N2O12S and a molecular weight of 520.51 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid.

Molecular Properties

• Compound Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid
• PubChem CID: 67597841
• Molecular Formula: C20H28N2O12S
• Molecular Weight: 520.51 g/mol
• Exact Mass: 520.14
• IUPAC Name: (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid
• SMILES: CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)(O)O
• InChI: InChI=1S/2C7H9NO.C6H8O6.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;7-1-2(8)5-3(9)4(10)6(11)12-5;1-5(2,3)4/h2*2-5,8-9H,1H3;2,5,7-10H,1H2;(H2,1,2,3,4)/t;;2-,5+;/m..0./s1
• InChIKey: RPYCVBOFPOIMPB-JOPUKAHPSA-N
• XLogP: 0.81
• TPSA: 246.34 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	520.51
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid?

The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid (CID 67597841) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid.

What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid?

The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid is CNc1ccc(O)cc1.CNc1ccc(O)cc1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.O=S(=O)(O)O.

What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid?

The InChIKey is RPYCVBOFPOIMPB-JOPUKAHPSA-N. The full InChI is InChI=1S/2C7H9NO.C6H8O6.H2O4S/c2*1-8-6-2-4-7(9)5-3-6;7-1-2(8)5-3(9)4(10)6(11)12-5;1-5(2,3)4/h2*2-5,8-9H,1H3;2,5,7-10H,1H2;(H2,1,2,3,4)/t;;2-,5+;/m..0./s1.

What are the key properties of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid?

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid has a molecular weight of 520.51 g/mol, XLogP of 0.81, 4 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;bis(4-(methylamino)phenol);sulfuric acid is sourced from PubChem (CID 67597841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).