(2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C28H35N7O5 — CID 67456224

About (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 67456224) has the molecular formula C28H35N7O5 and a molecular weight of 549.63 g/mol. Its IUPAC name is (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

• Compound Name: (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• PubChem CID: 67456224
• Molecular Formula: C28H35N7O5
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.27
• IUPAC Name: (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
• SMILES: CCNCCCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)C(O)C2O)ccc1-c1ccccc1
• InChI: InChI=1S/C28H35N7O5/c1-2-30-11-6-12-39-20-13-17(9-10-19(20)18-7-4-3-5-8-18)14-31-28-34-22-25(29)32-16-33-26(22)35(28)27-24(38)23(37)21(15-36)40-27/h3-5,7-10,13,16,21,23-24,27,30,36-38H,2,6,11-12,14-15H2,1H3,(H,31,34)(H2,29,32,33)/t21-,23?,24?,27-/m1/s1
• InChIKey: BGRWTHTZDQAQJB-ANEXQRMUSA-N
• XLogP: 1.68
• TPSA: 172.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The IUPAC name of (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 67456224) is (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The canonical SMILES for (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CCNCCCOc1cc(CNc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)C(O)C2O)ccc1-c1ccccc1.

What is the InChIKey of (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

The InChIKey is BGRWTHTZDQAQJB-ANEXQRMUSA-N. The full InChI is InChI=1S/C28H35N7O5/c1-2-30-11-6-12-39-20-13-17(9-10-19(20)18-7-4-3-5-8-18)14-31-28-34-22-25(29)32-16-33-26(22)35(28)27-24(38)23(37)21(15-36)40-27/h3-5,7-10,13,16,21,23-24,27,30,36-38H,2,6,11-12,14-15H2,1H3,(H,31,34)(H2,29,32,33)/t21-,23?,24?,27-/m1/s1.

What are the key properties of (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?

(2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 549.63 g/mol, XLogP of 1.68, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R)-2-[6-amino-8-[[3-[3-(ethylamino)propoxy]-4-phenylphenyl]methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 67456224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).