1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C36H34N3O6PSe — CID 10078535

About 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 10078535) has the molecular formula C36H34N3O6PSe and a molecular weight of 714.62 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 10078535
• Molecular Formula: C36H34N3O6PSe
• Molecular Weight: 714.62 g/mol
• Exact Mass: 715.14
• IUPAC Name: 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](OP(C)(=[Se])Nc3ccccc3)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C36H34N3O6PSe/c1-24-22-39(35(41)37-34(24)40)33-21-31(45-46(2,47)38-26-15-7-4-8-16-26)32(44-33)23-42-36(25-13-5-3-6-14-25)27-17-9-11-19-29(27)43-30-20-12-10-18-28(30)36/h3-20,22,31-33H,21,23H2,1-2H3,(H,38,47)(H,37,40,41)/t31-,32+,33+,46?/m0/s1
• InChIKey: ZENBCDNNJVDINN-YEAPKVKFSA-N
• XLogP: 6.31
• TPSA: 103.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.62
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 10078535) is 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](OP(C)(=[Se])Nc3ccccc3)[C@@H](COC3(c4ccccc4)c4ccccc4Oc4ccccc43)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is ZENBCDNNJVDINN-YEAPKVKFSA-N. The full InChI is InChI=1S/C36H34N3O6PSe/c1-24-22-39(35(41)37-34(24)40)33-21-31(45-46(2,47)38-26-15-7-4-8-16-26)32(44-33)23-42-36(25-13-5-3-6-14-25)27-17-9-11-19-29(27)43-30-20-12-10-18-28(30)36/h3-20,22,31-33H,21,23H2,1-2H3,(H,38,47)(H,37,40,41)/t31-,32+,33+,46?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 714.62 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[anilino(methyl)phosphinoselenoyl]oxy-5-[(9-phenylxanthen-9-yl)oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10078535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).