3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+)

C14H29GaN3O10P3 — CID 71558188

About 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+)

3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+) (PubChem CID 71558188) has the molecular formula C14H29GaN3O10P3 and a molecular weight of 560.25 g/mol. Its IUPAC name is 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+).

Molecular Properties

• Compound Name: 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+)
• PubChem CID: 71558188
• Molecular Formula: C14H29GaN3O10P3
• Molecular Weight: 560.25 g/mol
• Exact Mass: 560.03
• IUPAC Name: 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+)
• SMILES: O=C([O-])CCP(=O)(O)CN1CCN(CP(=O)(O)C[O-])CCN(CP(=O)(O)C[O-])CC1.[68Ga+3]
• InChI: InChI=1S/C14H30N3O10P3.Ga/c18-12-29(24,25)10-16-4-2-15(9-28(22,23)8-1-14(20)21)3-5-17(7-6-16)11-30(26,27)13-19;/h1-13H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q-2;+3/p-1/i;1-2
• InChIKey: WRTZTQMPRDYSEE-ZQSXMSGHSA-M
• XLogP: -4.02
• TPSA: 207.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.25
LogP ≤ 5	-4.02
H-Bond Donors ≤ 5	3
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-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+)?

The IUPAC name of 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+) (CID 71558188) is 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+).

What is the SMILES notation for 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+)?

The canonical SMILES for 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+) is O=C([O-])CCP(=O)(O)CN1CCN(CP(=O)(O)C[O-])CCN(CP(=O)(O)C[O-])CC1.[68Ga+3].

What is the InChIKey of 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+)?

The InChIKey is WRTZTQMPRDYSEE-ZQSXMSGHSA-M. The full InChI is InChI=1S/C14H30N3O10P3.Ga/c18-12-29(24,25)10-16-4-2-15(9-28(22,23)8-1-14(20)21)3-5-17(7-6-16)11-30(26,27)13-19;/h1-13H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q-2;+3/p-1/i;1-2.

What are the key properties of 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+)?

3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+) has a molecular weight of 560.25 g/mol, XLogP of -4.02, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4,7-bis[[hydroxy(oxidomethyl)phosphoryl]methyl]-1,4,7-triazonan-1-yl]methyl-hydroxyphosphoryl]propanoate;gallium-68(3+) is sourced from PubChem (CID 71558188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).