methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid

C31H33N2O8PS — CID 10484057

About methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid

methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid (PubChem CID 10484057) has the molecular formula C31H33N2O8PS and a molecular weight of 624.65 g/mol. Its IUPAC name is methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid.

Molecular Properties

• Compound Name: methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid
• PubChem CID: 10484057
• Molecular Formula: C31H33N2O8PS
• Molecular Weight: 624.65 g/mol
• Exact Mass: 624.17
• IUPAC Name: methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2SP(=O)(O)OC)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H33N2O8PS/c1-21-19-33(30(35)32-29(21)34)28-18-27(43-42(36,37)39-3)26(41-28)20-40-31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(38-2)17-15-24/h4-17,19,26-28H,18,20H2,1-3H3,(H,36,37)(H,32,34,35)/t26-,27+,28-/m1/s1
• InChIKey: VOIKJKSQGBOVLV-OZNIXHKMSA-N
• XLogP: 5.00
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid?

The IUPAC name of methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid (CID 10484057) is methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid.

What is the SMILES notation for methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid?

The canonical SMILES for methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid is COc1ccc(C(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2SP(=O)(O)OC)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid?

The InChIKey is VOIKJKSQGBOVLV-OZNIXHKMSA-N. The full InChI is InChI=1S/C31H33N2O8PS/c1-21-19-33(30(35)32-29(21)34)28-18-27(43-42(36,37)39-3)26(41-28)20-40-31(22-10-6-4-7-11-22,23-12-8-5-9-13-23)24-14-16-25(38-2)17-15-24/h4-17,19,26-28H,18,20H2,1-3H3,(H,36,37)(H,32,34,35)/t26-,27+,28-/m1/s1.

What are the key properties of methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid?

methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid has a molecular weight of 624.65 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methoxy-[(2R,3S,5R)-2-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]sulfanylphosphinic acid is sourced from PubChem (CID 10484057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).