1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C37H34Cl3N2O9PS — CID 10975060

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10975060) has the molecular formula C37H34Cl3N2O9PS and a molecular weight of 820.08 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10975060
• Molecular Formula: C37H34Cl3N2O9PS
• Molecular Weight: 820.08 g/mol
• Exact Mass: 818.08
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)Oc2c(Cl)cc(Cl)cc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H34Cl3N2O9PS/c1-22-20-42(36(44)41-35(22)43)33-19-31(50-52(45,53)51-34-29(39)17-26(38)18-30(34)40)32(49-33)21-48-37(23-7-5-4-6-8-23,24-9-13-27(46-2)14-10-24)25-11-15-28(47-3)16-12-25/h4-18,20,31-33H,19,21H2,1-3H3,(H,45,53)(H,41,43,44)/t31-,32+,33+,52?/m0/s1
• InChIKey: PIRCYDMOIQFTKP-APXSLQGZSA-N
• XLogP: 7.80
• TPSA: 130.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.08
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10975060) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)Oc2c(Cl)cc(Cl)cc2Cl)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is PIRCYDMOIQFTKP-APXSLQGZSA-N. The full InChI is InChI=1S/C37H34Cl3N2O9PS/c1-22-20-42(36(44)41-35(22)43)33-19-31(50-52(45,53)51-34-29(39)17-26(38)18-30(34)40)32(49-33)21-48-37(23-7-5-4-6-8-23,24-9-13-27(46-2)14-10-24)25-11-15-28(47-3)16-12-25/h4-18,20,31-33H,19,21H2,1-3H3,(H,45,53)(H,41,43,44)/t31-,32+,33+,52?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 820.08 g/mol, XLogP of 7.80, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy-(2,4,6-trichlorophenoxy)phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10975060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).