cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C27H33N6O7PS — CID 137153125

About cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 137153125) has the molecular formula C27H33N6O7PS and a molecular weight of 616.64 g/mol. Its IUPAC name is cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 137153125
• Molecular Formula: C27H33N6O7PS
• Molecular Weight: 616.64 g/mol
• Exact Mass: 616.19
• IUPAC Name: cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: C#CC1(O)CC(COP(=S)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C27H33N6O7PS/c1-3-27(36)14-20(39-25(27)33-16-29-21-22(33)30-26(28)31-23(21)34)15-37-41(42,40-19-12-8-5-9-13-19)32-17(2)24(35)38-18-10-6-4-7-11-18/h1,5,8-9,12-13,16-18,20,25,36H,4,6-7,10-11,14-15H2,2H3,(H,32,42)(H3,28,30,31,34)
• InChIKey: RWSLODMSHFCYIM-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 175.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.64
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 137153125) is cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is C#CC1(O)CC(COP(=S)(NC(C)C(=O)OC2CCCCC2)Oc2ccccc2)OC1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is RWSLODMSHFCYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N6O7PS/c1-3-27(36)14-20(39-25(27)33-16-29-21-22(33)30-26(28)31-23(21)34)15-37-41(42,40-19-12-8-5-9-13-19)32-17(2)24(35)38-18-10-6-4-7-11-18/h1,5,8-9,12-13,16-18,20,25,36H,4,6-7,10-11,14-15H2,2H3,(H,32,42)(H3,28,30,31,34).

What are the key properties of cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 616.64 g/mol, XLogP of 2.53, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-ethynyl-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 137153125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).