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

C16H25N7O4 — CID 142887744

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

2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 142887744) has the molecular formula C16H25N7O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 142887744
• Molecular Formula: C16H25N7O4
• Molecular Weight: 379.42 g/mol
• Exact Mass: 379.20
• IUPAC Name: 2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: C/C(CC(C)C)=N\Nc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O
• InChI: InChI=1S/C16H25N7O4/c1-7(2)4-8(3)21-22-16-20-10-13(17)18-6-19-14(10)23(16)15-12(26)11(25)9(5-24)27-15/h6-7,9,11-12,15,24-26H,4-5H2,1-3H3,(H,20,22)(H2,17,18,19)/b21-8+
• InChIKey: JSMPSGKHBYVLQO-ODCIPOBUSA-N
• XLogP: -0.15
• TPSA: 163.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.42
LogP ≤ 5	-0.15
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-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 142887744) is 2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for 2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is C/C(CC(C)C)=N\Nc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O.

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

The InChIKey is JSMPSGKHBYVLQO-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H25N7O4/c1-7(2)4-8(3)21-22-16-20-10-13(17)18-6-19-14(10)23(16)15-12(26)11(25)9(5-24)27-15/h6-7,9,11-12,15,24-26H,4-5H2,1-3H3,(H,20,22)(H2,17,18,19)/b21-8+.

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

2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 379.42 g/mol, XLogP of -0.15, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-8-[(2E)-2-(4-methylpentan-2-ylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 142887744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).