cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate

C27H32ClN2O10P — CID 147034766

About cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate

cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate (PubChem CID 147034766) has the molecular formula C27H32ClN2O10P and a molecular weight of 610.98 g/mol. Its IUPAC name is cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
• PubChem CID: 147034766
• Molecular Formula: C27H32ClN2O10P
• Molecular Weight: 610.98 g/mol
• Exact Mass: 610.15
• IUPAC Name: cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate
• SMILES: C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(C[C@@H](C)C(=O)OC2CCCCC2)Oc2ccc(Cl)cc2)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C27H32ClN2O10P/c1-3-27(35)23(32)21(39-25(27)30-14-13-22(31)29-26(30)34)15-37-41(36,40-20-11-9-18(28)10-12-20)16-17(2)24(33)38-19-7-5-4-6-8-19/h1,9-14,17,19,21,23,25,32,35H,4-8,15-16H2,2H3,(H,29,31,34)/t17-,21-,23-,25-,27-,41?/m1/s1
• InChIKey: AYGZCJHHNKWFFY-NCTHMWKISA-N
• XLogP: 2.61
• TPSA: 166.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.98
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

The IUPAC name of cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate (CID 147034766) is cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate.

What is the SMILES notation for cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

The canonical SMILES for cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate is C#C[C@@]1(O)[C@H](O)[C@@H](COP(=O)(C[C@@H](C)C(=O)OC2CCCCC2)Oc2ccc(Cl)cc2)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

The InChIKey is AYGZCJHHNKWFFY-NCTHMWKISA-N. The full InChI is InChI=1S/C27H32ClN2O10P/c1-3-27(35)23(32)21(39-25(27)30-14-13-22(31)29-26(30)34)15-37-41(36,40-20-11-9-18(28)10-12-20)16-17(2)24(33)38-19-7-5-4-6-8-19/h1,9-14,17,19,21,23,25,32,35H,4-8,15-16H2,2H3,(H,29,31,34)/t17-,21-,23-,25-,27-,41?/m1/s1.

What are the key properties of cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate?

cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate has a molecular weight of 610.98 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-3-[(4-chlorophenoxy)-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethynyl-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 147034766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).