1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

C37H40N5O10PS — CID 101452171

About 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 101452171) has the molecular formula C37H40N5O10PS and a molecular weight of 777.79 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 101452171
• Molecular Formula: C37H40N5O10PS
• Molecular Weight: 777.79 g/mol
• Exact Mass: 777.22
• IUPAC Name: 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]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(C)(=S)Oc2nc(OC)nc(OC)n2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C37H40N5O10PS/c1-23-21-42(36(44)38-32(23)43)31-20-29(51-53(6,54)52-35-40-33(47-4)39-34(41-35)48-5)30(50-31)22-49-37(24-10-8-7-9-11-24,25-12-16-27(45-2)17-13-25)26-14-18-28(46-3)19-15-26/h7-19,21,29-31H,20,22H2,1-6H3,(H,38,43,44)/t29-,30+,31+,53?/m0/s1
• InChIKey: WJZMKOWVMKWJBN-QLTZDREQSA-N
• XLogP: 4.76
• TPSA: 167.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.79
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 101452171) is 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]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-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]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(C)(=S)Oc2nc(OC)nc(OC)n2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is WJZMKOWVMKWJBN-QLTZDREQSA-N. The full InChI is InChI=1S/C37H40N5O10PS/c1-23-21-42(36(44)38-32(23)43)31-20-29(51-53(6,54)52-35-40-33(47-4)39-34(41-35)48-5)30(50-31)22-49-37(24-10-8-7-9-11-24,25-12-16-27(45-2)17-13-25)26-14-18-28(46-3)19-15-26/h7-19,21,29-31H,20,22H2,1-6H3,(H,38,43,44)/t29-,30+,31+,53?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 777.79 g/mol, XLogP of 4.76, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy-methylphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101452171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).