2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C19H23N7O6 — CID 135683564

About 2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 135683564) has the molecular formula C19H23N7O6 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 135683564
• Molecular Formula: C19H23N7O6
• Molecular Weight: 445.44 g/mol
• Exact Mass: 445.17
• IUPAC Name: 2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CCOc1cc(/C=N/Nc2nc3c(N)ncnc3n2C2OC(CO)C(O)C2O)ccc1O
• InChI: InChI=1S/C19H23N7O6/c1-2-31-11-5-9(3-4-10(11)28)6-23-25-19-24-13-16(20)21-8-22-17(13)26(19)18-15(30)14(29)12(7-27)32-18/h3-6,8,12,14-15,18,27-30H,2,7H2,1H3,(H,24,25)(H2,20,21,22)/b23-6+
• InChIKey: YEWNJKRYLJZELI-TXNBCWFRSA-N
• XLogP: -0.43
• TPSA: 193.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	445.44
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 135683564) is 2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for 2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCOc1cc(/C=N/Nc2nc3c(N)ncnc3n2C2OC(CO)C(O)C2O)ccc1O.

What is the InChIKey of 2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is YEWNJKRYLJZELI-TXNBCWFRSA-N. The full InChI is InChI=1S/C19H23N7O6/c1-2-31-11-5-9(3-4-10(11)28)6-23-25-19-24-13-16(20)21-8-22-17(13)26(19)18-15(30)14(29)12(7-27)32-18/h3-6,8,12,14-15,18,27-30H,2,7H2,1H3,(H,24,25)(H2,20,21,22)/b23-6+.

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

2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 445.44 g/mol, XLogP of -0.43, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-8-[(2E)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 135683564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).