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

C18H21N7O4 — CID 19104773

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

2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 19104773) has the molecular formula C18H21N7O4 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 19104773
• Molecular Formula: C18H21N7O4
• Molecular Weight: 399.41 g/mol
• Exact Mass: 399.17
• IUPAC Name: 2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Cc1ccc(/C=N/Nc2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)cc1
• InChI: InChI=1S/C18H21N7O4/c1-9-2-4-10(5-3-9)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)29-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H3,19,22,23,24)/b21-6+
• InChIKey: DUVUQYFYWUDDPW-AERZKKPOSA-N
• XLogP: -0.23
• TPSA: 163.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.41
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 19104773) is 2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for 2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Cc1ccc(/C=N/Nc2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)cc1.

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

The InChIKey is DUVUQYFYWUDDPW-AERZKKPOSA-N. The full InChI is InChI=1S/C18H21N7O4/c1-9-2-4-10(5-3-9)6-21-24-18-22-15(19)12-16(23-18)25(8-20-12)17-14(28)13(27)11(7-26)29-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H3,19,22,23,24)/b21-6+.

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

2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 399.41 g/mol, XLogP of -0.23, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-2-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 19104773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).