[(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate

C30H32N3O8P — CID 154351156

About [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 154351156) has the molecular formula C30H32N3O8P and a molecular weight of 593.57 g/mol. Its IUPAC name is [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
• PubChem CID: 154351156
• Molecular Formula: C30H32N3O8P
• Molecular Weight: 593.57 g/mol
• Exact Mass: 593.19
• IUPAC Name: [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate
• SMILES: COc1ccc(C(C[C@H]2O[C@@](N)(n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)O)(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C30H32N3O8P/c1-20-19-33(28(35)32-27(20)34)30(31)18-26(41-42(36,37)38)25(40-30)17-29(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(39-2)16-14-23/h3-16,19,25-26H,17-18,31H2,1-2H3,(H,32,34,35)(H2,36,37,38)/t25-,26+,30+/m1/s1
• InChIKey: STBZGVRCDUOQJE-YIIWZEITSA-N
• XLogP: 3.11
• TPSA: 166.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.57
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate (CID 154351156) is [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?

The canonical SMILES for [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate is COc1ccc(C(C[C@H]2O[C@@](N)(n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(=O)(O)O)(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?

The InChIKey is STBZGVRCDUOQJE-YIIWZEITSA-N. The full InChI is InChI=1S/C30H32N3O8P/c1-20-19-33(28(35)32-27(20)34)30(31)18-26(41-42(36,37)38)25(40-30)17-29(21-9-5-3-6-10-21,22-11-7-4-8-12-22)23-13-15-24(39-2)16-14-23/h3-16,19,25-26H,17-18,31H2,1-2H3,(H,32,34,35)(H2,36,37,38)/t25-,26+,30+/m1/s1.

What are the key properties of [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate?

[(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 593.57 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-5-amino-2-[2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 154351156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).