[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid

C42H50Cl3N4O10P — CID 158400303

About [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid

[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid (PubChem CID 158400303) has the molecular formula C42H50Cl3N4O10P and a molecular weight of 908.21 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
• PubChem CID: 158400303
• Molecular Formula: C42H50Cl3N4O10P
• Molecular Weight: 908.21 g/mol
• Exact Mass: 906.23
• IUPAC Name: [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCOCC(Cl)(Cl)Cl)[C@@H]2OP(O)N(C(C)C)C(C)(C)CCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H50Cl3N4O10P/c1-28(2)49(40(3,4)22-10-23-46)60(52)59-36-34(58-38(48-24-21-35(50)47-39(48)51)37(36)56-27-55-26-41(43,44)45)25-57-42(29-11-8-7-9-12-29,30-13-17-32(53-5)18-14-30)31-15-19-33(54-6)20-16-31/h7-9,11-21,24,28,34,36-38,52H,10,22,25-27H2,1-6H3,(H,47,50,51)/t34-,36-,37-,38-,60?/m1/s1
• InChIKey: GYAHCAGLTBOPLL-AUVLOJPISA-N
• XLogP: 7.59
• TPSA: 166.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.21
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?

The IUPAC name of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid (CID 158400303) is [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid is COc1ccc(C(OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](OCOCC(Cl)(Cl)Cl)[C@@H]2OP(O)N(C(C)C)C(C)(C)CCC#N)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?

The InChIKey is GYAHCAGLTBOPLL-AUVLOJPISA-N. The full InChI is InChI=1S/C42H50Cl3N4O10P/c1-28(2)49(40(3,4)22-10-23-46)60(52)59-36-34(58-38(48-24-21-35(50)47-39(48)51)37(36)56-27-55-26-41(43,44)45)25-57-42(29-11-8-7-9-12-29,30-13-17-32(53-5)18-14-30)31-15-19-33(54-6)20-16-31/h7-9,11-21,24,28,34,36-38,52H,10,22,25-27H2,1-6H3,(H,47,50,51)/t34-,36-,37-,38-,60?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid?

[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid has a molecular weight of 908.21 g/mol, XLogP of 7.59, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(2,4-dioxopyrimidin-1-yl)-4-(2,2,2-trichloroethoxymethoxy)oxolan-3-yl]oxy-N-(4-cyano-2-methylbutan-2-yl)-N-propan-2-ylphosphonamidous acid is sourced from PubChem (CID 158400303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).