2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C17H23N7O4 — CID 22617603

About 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 22617603) has the molecular formula C17H23N7O4 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 22617603
• Molecular Formula: C17H23N7O4
• Molecular Weight: 389.42 g/mol
• Exact Mass: 389.18
• IUPAC Name: 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: Nc1nc(N/N=C/C2CC=CCC2)nc2c1ncn2C1OC(CO)C(O)C1O
• InChI: InChI=1S/C17H23N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h1-2,6,8-10,12-13,16,25-27H,3-5,7H2,(H3,18,21,22,23)/b20-6+
• InChIKey: XWNBDTFQJKIERB-CGOBSMCZSA-N
• XLogP: -0.23
• TPSA: 163.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	389.42
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': 'isolated_alkene', '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-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 22617603) is 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1nc(N/N=C/C2CC=CCC2)nc2c1ncn2C1OC(CO)C(O)C1O.

What is the InChIKey of 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is XWNBDTFQJKIERB-CGOBSMCZSA-N. The full InChI is InChI=1S/C17H23N7O4/c18-14-11-15(22-17(21-14)23-20-6-9-4-2-1-3-5-9)24(8-19-11)16-13(27)12(26)10(7-25)28-16/h1-2,6,8-10,12-13,16,25-27H,3-5,7H2,(H3,18,21,22,23)/b20-6+.

What are the key properties of 2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

2-[6-amino-2-[(2E)-2-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 389.42 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-(cyclohex-3-en-1-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 22617603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).