2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H20N8O4 — CID 135627767

About 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 135627767) has the molecular formula C19H20N8O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 135627767
• Molecular Formula: C19H20N8O4
• Molecular Weight: 424.42 g/mol
• Exact Mass: 424.16
• IUPAC Name: 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2C1OC(CO)C(O)C1O
• InChI: InChI=1S/C19H20N8O4/c20-16-13-17(23-8-22-16)27(18-15(30)14(29)12(7-28)31-18)19(25-13)26-24-6-9-5-21-11-4-2-1-3-10(9)11/h1-6,8,12,14-15,18,21,28-30H,7H2,(H,25,26)(H2,20,22,23)/b24-6+
• InChIKey: IEPYODNCPLXUPY-GFXGDVFHSA-N
• XLogP: -0.05
• TPSA: 179.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	424.42
LogP ≤ 5	-0.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 135627767) is 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(N/N=C/c1c[nH]c3ccccc13)n2C1OC(CO)C(O)C1O.

What is the InChIKey of 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is IEPYODNCPLXUPY-GFXGDVFHSA-N. The full InChI is InChI=1S/C19H20N8O4/c20-16-13-17(23-8-22-16)27(18-15(30)14(29)12(7-28)31-18)19(25-13)26-24-6-9-5-21-11-4-2-1-3-10(9)11/h1-6,8,12,14-15,18,21,28-30H,7H2,(H,25,26)(H2,20,22,23)/b24-6+.

What are the key properties of 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 424.42 g/mol, XLogP of -0.05, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 135627767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).