N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide

C27H34N6O5 — CID 10973372

About N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide

N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide (PubChem CID 10973372) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide
• PubChem CID: 10973372
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide
• SMILES: CCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCCC4=CCCCC4)ncnc32)c1
• InChI: InChI=1S/C27H34N6O5/c1-2-37-19-10-6-9-18(13-19)26(36)32-21-23(35)20(14-34)38-27(21)33-16-31-22-24(29-15-30-25(22)33)28-12-11-17-7-4-3-5-8-17/h6-7,9-10,13,15-16,20-21,23,27,34-35H,2-5,8,11-12,14H2,1H3,(H,32,36)(H,28,29,30)/t20-,21-,23-,27-/m1/s1
• InChIKey: QFXOMBAHXCSJKM-AERZDHHNSA-N
• XLogP: 2.58
• TPSA: 143.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide?

The IUPAC name of N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide (CID 10973372) is N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide.

What is the SMILES notation for N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide?

The canonical SMILES for N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide is CCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2cnc3c(NCCC4=CCCCC4)ncnc32)c1.

What is the InChIKey of N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide?

The InChIKey is QFXOMBAHXCSJKM-AERZDHHNSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-2-37-19-10-6-9-18(13-19)26(36)32-21-23(35)20(14-34)38-27(21)33-16-31-22-24(29-15-30-25(22)33)28-12-11-17-7-4-3-5-8-17/h6-7,9-10,13,15-16,20-21,23,27,34-35H,2-5,8,11-12,14H2,1H3,(H,32,36)(H,28,29,30)/t20-,21-,23-,27-/m1/s1.

What are the key properties of N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide?

N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide has a molecular weight of 522.61 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4S,5R)-2-[6-[2-(cyclohexen-1-yl)ethylamino]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]-3-ethoxybenzamide is sourced from PubChem (CID 10973372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).