2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H20N8O4 — CID 3581878

About 2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 3581878) has the molecular formula C17H20N8O4 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 3581878
• Molecular Formula: C17H20N8O4
• Molecular Weight: 400.40 g/mol
• Exact Mass: 400.16
• IUPAC Name: 2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC(=NNc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O)c1ccccn1
• InChI: InChI=1S/C17H20N8O4/c1-8(9-4-2-3-5-19-9)23-24-17-22-11-14(18)20-7-21-15(11)25(17)16-13(28)12(27)10(6-26)29-16/h2-5,7,10,12-13,16,26-28H,6H2,1H3,(H,22,24)(H2,18,20,21)
• InChIKey: ADMJMWMBJQULCB-UHFFFAOYSA-N
• XLogP: -0.75
• TPSA: 176.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.40
LogP ≤ 5	-0.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 3581878) is 2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for 2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(=NNc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O)c1ccccn1.

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

The InChIKey is ADMJMWMBJQULCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O4/c1-8(9-4-2-3-5-19-9)23-24-17-22-11-14(18)20-7-21-15(11)25(17)16-13(28)12(27)10(6-26)29-16/h2-5,7,10,12-13,16,26-28H,6H2,1H3,(H,22,24)(H2,18,20,21).

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

2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 400.40 g/mol, XLogP of -0.75, 5 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-8-[2-(1-pyridin-2-ylethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 3581878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).