[(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium

C32H34N2O8PS+ — CID 132562377

About [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium

[(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium (PubChem CID 132562377) has the molecular formula C32H34N2O8PS+ and a molecular weight of 637.67 g/mol. Its IUPAC name is [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium
• PubChem CID: 132562377
• Molecular Formula: C32H34N2O8PS+
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.18
• IUPAC Name: [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium
• SMILES: COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CSC[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H33N2O8PS/c1-21-18-34(31(36)33-30(21)35)29-17-27(28(41-29)19-44-20-43(37)38)42-32(22-7-5-4-6-8-22,23-9-13-25(39-2)14-10-23)24-11-15-26(40-3)16-12-24/h4-16,18,27-29H,17,19-20H2,1-3H3,(H-,33,35,36,37,38)/p+1/t27-,28+,29+/m0/s1
• InChIKey: MDWPSXOUBRXJBV-ZGIBFIJWSA-O
• XLogP: 4.95
• TPSA: 129.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	4.95
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 [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium?

The IUPAC name of [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium (CID 132562377) is [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium.

What is the SMILES notation for [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium?

The canonical SMILES for [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium is COc1ccc(C(O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CSC[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium?

The InChIKey is MDWPSXOUBRXJBV-ZGIBFIJWSA-O. The full InChI is InChI=1S/C32H33N2O8PS/c1-21-18-34(31(36)33-30(21)35)29-17-27(28(41-29)19-44-20-43(37)38)42-32(22-7-5-4-6-8-22,23-9-13-25(39-2)14-10-23)24-11-15-26(40-3)16-12-24/h4-16,18,27-29H,17,19-20H2,1-3H3,(H-,33,35,36,37,38)/p+1/t27-,28+,29+/m0/s1.

What are the key properties of [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium?

[(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium has a molecular weight of 637.67 g/mol, XLogP of 4.95, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methylsulfanylmethyl-hydroxy-oxophosphanium is sourced from PubChem (CID 132562377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).