gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid

C24H48GdN4O16P4+3 — CID 71466549

About gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid

gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid (PubChem CID 71466549) has the molecular formula C24H48GdN4O16P4+3 and a molecular weight of 929.81 g/mol. Its IUPAC name is gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid.

Molecular Properties

• Compound Name: gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid
• PubChem CID: 71466549
• Molecular Formula: C24H48GdN4O16P4+3
• Molecular Weight: 929.81 g/mol
• Exact Mass: 930.12
• IUPAC Name: gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid
• SMILES: O=C(O)CCP(=O)(O)CN1CCN(CP(=O)(O)CCC(=O)O)CCN(CP(=O)(O)CCC(=O)O)CCN(CP(=O)(O)CCC(=O)O)CC1.[Gd+3]
• InChI: InChI=1S/C24H48N4O16P4.Gd/c29-21(30)1-13-45(37,38)17-25-5-7-26(18-46(39,40)14-2-22(31)32)9-11-28(20-48(43,44)16-4-24(35)36)12-10-27(8-6-25)19-47(41,42)15-3-23(33)34;/h1-20H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);/q;+3
• InChIKey: HTBKBFKORVDWFZ-UHFFFAOYSA-N
• XLogP: 0.02
• TPSA: 311.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.81
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid?

The IUPAC name of gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid (CID 71466549) is gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid.

What is the SMILES notation for gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid?

The canonical SMILES for gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid is O=C(O)CCP(=O)(O)CN1CCN(CP(=O)(O)CCC(=O)O)CCN(CP(=O)(O)CCC(=O)O)CCN(CP(=O)(O)CCC(=O)O)CC1.[Gd+3].

What is the InChIKey of gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid?

The InChIKey is HTBKBFKORVDWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O16P4.Gd/c29-21(30)1-13-45(37,38)17-25-5-7-26(18-46(39,40)14-2-22(31)32)9-11-28(20-48(43,44)16-4-24(35)36)12-10-27(8-6-25)19-47(41,42)15-3-23(33)34;/h1-20H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);/q;+3.

What are the key properties of gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid?

gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid has a molecular weight of 929.81 g/mol, XLogP of 0.02, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for gadolinium(3+);3-[hydroxy-[[4,7,10-tris[[2-carboxyethyl(hydroxy)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phosphoryl]propanoic acid is sourced from PubChem (CID 71466549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).