(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate

C13H17NO10S — CID 157318737

IUPAC(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate
SMILESCNc1ccc(OS(=O)(=O)O)cc1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C7H9NO4S.C6H8O6/c1-8-6-2-4-7(5-3-6)12-13(9,10)11;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,8H,1H3,(H,9,10,11);2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyBDXJBNOXEJZHAN-MGMRMFRLSA-N
MW379.34 g/mol
LogP-0.50
Rot. Bonds5

About (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate

(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate (PubChem CID 157318737) has the molecular formula C13H17NO10S and a molecular weight of 379.34 g/mol. Its IUPAC name is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate.

Molecular Properties

Compound Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate
PubChem CID157318737
Molecular FormulaC13H17NO10S
Molecular Weight379.34 g/mol
Exact Mass379.06
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate
SMILESCNc1ccc(OS(=O)(=O)O)cc1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C7H9NO4S.C6H8O6/c1-8-6-2-4-7(5-3-6)12-13(9,10)11;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,8H,1H3,(H,9,10,11);2,5,7-10H,1H2/t;2-,5+/m.0/s1
InChIKeyBDXJBNOXEJZHAN-MGMRMFRLSA-N
XLogP-0.50
TPSA182.85 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.34
LogP ≤ 5-0.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate?
The IUPAC name of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate (CID 157318737) is (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate.
What is the SMILES notation for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate?
The canonical SMILES for (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate is CNc1ccc(OS(=O)(=O)O)cc1.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of (2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate?
The InChIKey is BDXJBNOXEJZHAN-MGMRMFRLSA-N. The full InChI is InChI=1S/C7H9NO4S.C6H8O6/c1-8-6-2-4-7(5-3-6)12-13(9,10)11;7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,8H,1H3,(H,9,10,11);2,5,7-10H,1H2/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;[4-(methylamino)phenyl] hydrogen sulfate?
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;[4-(methylamino)phenyl] hydrogen sulfate has a molecular weight of 379.34 g/mol, XLogP of -0.50, 5 rotatable bonds, 6 hydrogen bond donors, and 10 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;[4-(methylamino)phenyl] hydrogen sulfate is sourced from PubChem (CID 157318737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).