4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide

C32H50ClN5O9 — CID 166497228

About 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide

4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide (PubChem CID 166497228) has the molecular formula C32H50ClN5O9 and a molecular weight of 684.23 g/mol. Its IUPAC name is 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide
• PubChem CID: 166497228
• Molecular Formula: C32H50ClN5O9
• Molecular Weight: 684.23 g/mol
• Exact Mass: 683.33
• IUPAC Name: 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide
• SMILES: Nc1nc(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1C#CCOCCNC(=O)C1CCC(C(=O)NCCOCCOCCCCCCCl)CC1
• InChI: InChI=1S/C32H50ClN5O9/c33-11-3-1-2-4-14-45-18-19-46-17-13-36-31(42)24-9-7-23(8-10-24)30(41)35-12-16-44-15-5-6-25-21-38(32(43)37-29(25)34)28-20-26(40)27(22-39)47-28/h21,23-24,26-28,39-40H,1-4,7-20,22H2,(H,35,41)(H,36,42)(H2,34,37,43)/t23?,24?,26?,27-,28-/m1/s1
• InChIKey: LUWIPXCHPGRFIO-DYBKCNMPSA-N
• XLogP: 0.71
• TPSA: 196.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.23
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide?

The IUPAC name of 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide (CID 166497228) is 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide.

What is the SMILES notation for 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide?

The canonical SMILES for 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide is Nc1nc(=O)n([C@H]2CC(O)[C@@H](CO)O2)cc1C#CCOCCNC(=O)C1CCC(C(=O)NCCOCCOCCCCCCCl)CC1.

What is the InChIKey of 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide?

The InChIKey is LUWIPXCHPGRFIO-DYBKCNMPSA-N. The full InChI is InChI=1S/C32H50ClN5O9/c33-11-3-1-2-4-14-45-18-19-46-17-13-36-31(42)24-9-7-23(8-10-24)30(41)35-12-16-44-15-5-6-25-21-38(32(43)37-29(25)34)28-20-26(40)27(22-39)47-28/h21,23-24,26-28,39-40H,1-4,7-20,22H2,(H,35,41)(H,36,42)(H2,34,37,43)/t23?,24?,26?,27-,28-/m1/s1.

What are the key properties of 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide?

4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide has a molecular weight of 684.23 g/mol, XLogP of 0.71, 20 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynoxy]ethyl]-1-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 166497228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).