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

C19H22BrN7O5 — CID 3933594

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

2-[6-amino-8-[2-[1-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 3933594) has the molecular formula C19H22BrN7O5 and a molecular weight of 508.33 g/mol. Its IUPAC name is 2-[6-amino-8-[2-[1-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: 2-[6-amino-8-[2-[1-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 3933594
• Molecular Formula: C19H22BrN7O5
• Molecular Weight: 508.33 g/mol
• Exact Mass: 507.09
• IUPAC Name: 2-[6-amino-8-[2-[1-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CC(COc1ccccc1Br)=NNc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O
• InChI: InChI=1S/C19H22BrN7O5/c1-9(7-31-11-5-3-2-4-10(11)20)25-26-19-24-13-16(21)22-8-23-17(13)27(19)18-15(30)14(29)12(6-28)32-18/h2-5,8,12,14-15,18,28-30H,6-7H2,1H3,(H,24,26)(H2,21,22,23)
• InChIKey: BEIMPFLKEIFNFA-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 173.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.33
LogP ≤ 5	0.65
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-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of 2-[6-amino-8-[2-[1-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 3933594) is 2-[6-amino-8-[2-[1-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

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

The canonical SMILES for 2-[6-amino-8-[2-[1-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CC(COc1ccccc1Br)=NNc1nc2c(N)ncnc2n1C1OC(CO)C(O)C1O.

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

The InChIKey is BEIMPFLKEIFNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN7O5/c1-9(7-31-11-5-3-2-4-10(11)20)25-26-19-24-13-16(21)22-8-23-17(13)27(19)18-15(30)14(29)12(6-28)32-18/h2-5,8,12,14-15,18,28-30H,6-7H2,1H3,(H,24,26)(H2,21,22,23).

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

2-[6-amino-8-[2-[1-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 508.33 g/mol, XLogP of 0.65, 7 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-(2-bromophenoxy)propan-2-ylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 3933594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).