1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

C23H36N3O6PSi — CID 101010322

About 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 101010322) has the molecular formula C23H36N3O6PSi and a molecular weight of 509.62 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 101010322
• Molecular Formula: C23H36N3O6PSi
• Molecular Weight: 509.62 g/mol
• Exact Mass: 509.21
• IUPAC Name: 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
• SMILES: Cc1cn([C@H]2C[C@H](OP(C)(=O)Nc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C23H36N3O6PSi/c1-16-14-26(22(28)24-21(16)27)20-13-18(19(31-20)15-30-34(6,7)23(2,3)4)32-33(5,29)25-17-11-9-8-10-12-17/h8-12,14,18-20H,13,15H2,1-7H3,(H,25,29)(H,24,27,28)/t18-,19+,20+,33?/m0/s1
• InChIKey: ZCSSDDALUMFLFV-LAHROCKRSA-N
• XLogP: 4.47
• TPSA: 111.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.62
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 101010322) is 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is Cc1cn([C@H]2C[C@H](OP(C)(=O)Nc3ccccc3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is ZCSSDDALUMFLFV-LAHROCKRSA-N. The full InChI is InChI=1S/C23H36N3O6PSi/c1-16-14-26(22(28)24-21(16)27)20-13-18(19(31-20)15-30-34(6,7)23(2,3)4)32-33(5,29)25-17-11-9-8-10-12-17/h8-12,14,18-20H,13,15H2,1-7H3,(H,25,29)(H,24,27,28)/t18-,19+,20+,33?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione?

1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione has a molecular weight of 509.62 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4S,5R)-4-[anilino(methyl)phosphoryl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 101010322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).