4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

C19H19N3O9 — CID 169329118

About 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione

4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (PubChem CID 169329118) has the molecular formula C19H19N3O9 and a molecular weight of 433.37 g/mol. Its IUPAC name is 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

Molecular Properties

• Compound Name: 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
• PubChem CID: 169329118
• Molecular Formula: C19H19N3O9
• Molecular Weight: 433.37 g/mol
• Exact Mass: 433.11
• IUPAC Name: 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
• SMILES: Nc1c2c(cc(=O)n1-c1ccc(OC3OC(CO)C(O)C(O)C3O)cc1)C(=O)NC2=O
• InChI: InChI=1S/C19H19N3O9/c20-16-12-9(17(28)21-18(12)29)5-11(24)22(16)7-1-3-8(4-2-7)30-19-15(27)14(26)13(25)10(6-23)31-19/h1-5,10,13-15,19,23,25-27H,6,20H2,(H,21,28,29)
• InChIKey: PAEMZMXYHAQPEO-UHFFFAOYSA-N
• XLogP: -2.52
• TPSA: 193.57 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	433.37
LogP ≤ 5	-2.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?

The IUPAC name of 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione (CID 169329118) is 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione.

What is the SMILES notation for 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?

The canonical SMILES for 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is Nc1c2c(cc(=O)n1-c1ccc(OC3OC(CO)C(O)C(O)C3O)cc1)C(=O)NC2=O.

What is the InChIKey of 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?

The InChIKey is PAEMZMXYHAQPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O9/c20-16-12-9(17(28)21-18(12)29)5-11(24)22(16)7-1-3-8(4-2-7)30-19-15(27)14(26)13(25)10(6-23)31-19/h1-5,10,13-15,19,23,25-27H,6,20H2,(H,21,28,29).

What are the key properties of 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione?

4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione has a molecular weight of 433.37 g/mol, XLogP of -2.52, 4 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione is sourced from PubChem (CID 169329118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).