3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H44FN4O10P — CID 154984089

About 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 154984089) has the molecular formula C23H44FN4O10P and a molecular weight of 586.60 g/mol. Its IUPAC name is 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 154984089
• Molecular Formula: C23H44FN4O10P
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.28
• IUPAC Name: 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(OP(C)(=O)F)C(C)(C)C.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C16H28N4O8.C7H16FO2P/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;1-6(7(2,3)4)10-11(5,8)9/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);6H,1-5H3
• InChIKey: KPJJQGWMVYMABT-UHFFFAOYSA-N
• XLogP: 0.78
• TPSA: 188.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 154984089) is 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(OP(C)(=O)F)C(C)(C)C.O=C(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is KPJJQGWMVYMABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O8.C7H16FO2P/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;1-6(7(2,3)4)10-11(5,8)9/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);6H,1-5H3.

What are the key properties of 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 586.60 g/mol, XLogP of 0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[fluoro(methyl)phosphoryl]oxy-2,2-dimethylbutane;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 154984089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).