2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H33BrN5O6P — CID 138673585

About 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138673585) has the molecular formula C20H33BrN5O6P and a molecular weight of 550.39 g/mol. Its IUPAC name is 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 138673585
• Molecular Formula: C20H33BrN5O6P
• Molecular Weight: 550.39 g/mol
• Exact Mass: 549.14
• IUPAC Name: 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CP(=O)(O)CN1CCN(CC(=O)O)CCN(Cc2cccc(Br)n2)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C20H33BrN5O6P/c1-33(31,32)16-26-11-9-24(14-19(27)28)7-5-23(13-17-3-2-4-18(21)22-17)6-8-25(10-12-26)15-20(29)30/h2-4H,5-16H2,1H3,(H,27,28)(H,29,30)(H,31,32)
• InChIKey: MCJRJQBQHJOVAC-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 137.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.39
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138673585) is 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CP(=O)(O)CN1CCN(CC(=O)O)CCN(Cc2cccc(Br)n2)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is MCJRJQBQHJOVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrN5O6P/c1-33(31,32)16-26-11-9-24(14-19(27)28)7-5-23(13-17-3-2-4-18(21)22-17)6-8-25(10-12-26)15-20(29)30/h2-4H,5-16H2,1H3,(H,27,28)(H,29,30)(H,31,32).

What are the key properties of 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 550.39 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138673585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).