[2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate

C21H21ClNO8P — CID 161143826

About [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate

[2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate (PubChem CID 161143826) has the molecular formula C21H21ClNO8P and a molecular weight of 482.83 g/mol. Its IUPAC name is [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
• PubChem CID: 161143826
• Molecular Formula: C21H21ClNO8P
• Molecular Weight: 482.83 g/mol
• Exact Mass: 482.08
• IUPAC Name: [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate
• SMILES: [2H]c1cccc(-c2cc(=O)c3c(OP(=O)(O)O)cc(O)c([C@H]4CCN(C)C[C@H]4O)c3o2)c1Cl
• InChI: InChI=1S/C21H21ClNO8P/c1-23-7-6-12(16(26)10-23)19-14(24)9-18(31-32(27,28)29)20-15(25)8-17(30-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,16,24,26H,6-7,10H2,1H3,(H2,27,28,29)/t12-,16+/m0/s1/i5D
• InChIKey: UNUFWOGJMTZETG-IAKKXBNGSA-N
• XLogP: 3.07
• TPSA: 140.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.83
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate?

The IUPAC name of [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate (CID 161143826) is [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate.

What is the SMILES notation for [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate?

The canonical SMILES for [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate is [2H]c1cccc(-c2cc(=O)c3c(OP(=O)(O)O)cc(O)c([C@H]4CCN(C)C[C@H]4O)c3o2)c1Cl.

What is the InChIKey of [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate?

The InChIKey is UNUFWOGJMTZETG-IAKKXBNGSA-N. The full InChI is InChI=1S/C21H21ClNO8P/c1-23-7-6-12(16(26)10-23)19-14(24)9-18(31-32(27,28)29)20-15(25)8-17(30-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,16,24,26H,6-7,10H2,1H3,(H2,27,28,29)/t12-,16+/m0/s1/i5D.

What are the key properties of [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate?

[2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate has a molecular weight of 482.83 g/mol, XLogP of 3.07, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-chloro-3-deuteriophenyl)-7-hydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]-4-oxochromen-5-yl] dihydrogen phosphate is sourced from PubChem (CID 161143826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).