(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

C32H54ClN7O8S — CID 146634471

About (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide

(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 146634471) has the molecular formula C32H54ClN7O8S and a molecular weight of 732.34 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 146634471
• Molecular Formula: C32H54ClN7O8S
• Molecular Weight: 732.34 g/mol
• Exact Mass: 731.34
• IUPAC Name: (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
• SMILES: CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1C1CCCCC1)C(=O)NCCOCCOCCOCCOCCOCCCCCCCl
• InChI: InChI=1S/C32H54ClN7O8S/c1-24(41)36-26(23-49-32-37-27-28(38-31(34)39-30(27)43)40(32)25-9-5-4-6-10-25)29(42)35-12-14-45-16-18-47-20-22-48-21-19-46-17-15-44-13-8-3-2-7-11-33/h25-26H,2-23H2,1H3,(H,35,42)(H,36,41)(H3,34,38,39,43)/t26-/m0/s1
• InChIKey: OSLQTIWISRZHAB-SANMLTNESA-N
• XLogP: 2.80
• TPSA: 193.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.34
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 146634471) is (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1C1CCCCC1)C(=O)NCCOCCOCCOCCOCCOCCCCCCCl.

What is the InChIKey of (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

The InChIKey is OSLQTIWISRZHAB-SANMLTNESA-N. The full InChI is InChI=1S/C32H54ClN7O8S/c1-24(41)36-26(23-49-32-37-27-28(38-31(34)39-30(27)43)40(32)25-9-5-4-6-10-25)29(42)35-12-14-45-16-18-47-20-22-48-21-19-46-17-15-44-13-8-3-2-7-11-33/h25-26H,2-23H2,1H3,(H,35,42)(H,36,41)(H3,34,38,39,43)/t26-/m0/s1.

What are the key properties of (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide?

(2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 732.34 g/mol, XLogP of 2.80, 27 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-[(2-amino-9-cyclohexyl-6-oxo-1H-purin-8-yl)sulfanyl]-N-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 146634471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).