1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

C13H14N2O14S2 — CID 90750600

About 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid

1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (PubChem CID 90750600) has the molecular formula C13H14N2O14S2 and a molecular weight of 486.39 g/mol. Its IUPAC name is 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

Molecular Properties

• Compound Name: 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• PubChem CID: 90750600
• Molecular Formula: C13H14N2O14S2
• Molecular Weight: 486.39 g/mol
• Exact Mass: 485.99
• IUPAC Name: 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid
• SMILES: O=C(CCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O
• InChI: InChI=1S/C13H14N2O14S2/c16-8-4-6(30(22,23)24)12(20)14(8)28-10(18)2-1-3-11(19)29-15-9(17)5-7(13(15)21)31(25,26)27/h4-5,16-17,20-21H,1-3H2,(H,22,23,24)(H,25,26,27)
• InChIKey: LPYIFUXRIPUVKO-UHFFFAOYSA-N
• XLogP: -1.61
• TPSA: 252.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	486.39
LogP ≤ 5	-1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The IUPAC name of 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid (CID 90750600) is 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid.

What is the SMILES notation for 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The canonical SMILES for 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is O=C(CCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O)On1c(O)cc(S(=O)(=O)O)c1O.

What is the InChIKey of 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

The InChIKey is LPYIFUXRIPUVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O14S2/c16-8-4-6(30(22,23)24)12(20)14(8)28-10(18)2-1-3-11(19)29-15-9(17)5-7(13(15)21)31(25,26)27/h4-5,16-17,20-21H,1-3H2,(H,22,23,24)(H,25,26,27).

What are the key properties of 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid?

1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid has a molecular weight of 486.39 g/mol, XLogP of -1.61, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,5-dihydroxy-3-sulfopyrrol-1-yl)oxy-5-oxopentanoyl]oxy-2,5-dihydroxypyrrole-3-sulfonic acid is sourced from PubChem (CID 90750600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).