2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H18N8O7 — CID 3581881

About 2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 3581881) has the molecular formula C17H18N8O7 and a molecular weight of 446.38 g/mol. Its IUPAC name is 2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 3581881
• Molecular Formula: C17H18N8O7
• Molecular Weight: 446.38 g/mol
• Exact Mass: 446.13
• IUPAC Name: 2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1ncnc2c1nc(NN=CC=Cc1ccc([N+](=O)[O-])o1)n2C1OC(CO)C(O)C1O
• InChI: InChI=1S/C17H18N8O7/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)9(6-26)32-16)17(22-11)23-21-5-1-2-8-3-4-10(31-8)25(29)30/h1-5,7,9,12-13,16,26-28H,6H2,(H,22,23)(H2,18,19,20)
• InChIKey: KZCDBEQVQKPOKI-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 220.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.38
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 3581881) is 2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for 2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc2c1nc(NN=CC=Cc1ccc([N+](=O)[O-])o1)n2C1OC(CO)C(O)C1O.

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

The InChIKey is KZCDBEQVQKPOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N8O7/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)9(6-26)32-16)17(22-11)23-21-5-1-2-8-3-4-10(31-8)25(29)30/h1-5,7,9,12-13,16,26-28H,6H2,(H,22,23)(H2,18,19,20).

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

2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 446.38 g/mol, XLogP of -0.37, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-8-[2-[3-(5-nitrofuran-2-yl)prop-2-enylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 3581881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).