[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid

C28H72N8O56P16 — CID 162301474

About [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid

[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid (PubChem CID 162301474) has the molecular formula C28H72N8O56P16 and a molecular weight of 1912.47 g/mol. Its IUPAC name is [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid.

Molecular Properties

• Compound Name: [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid
• PubChem CID: 162301474
• Molecular Formula: C28H72N8O56P16
• Molecular Weight: 1912.47 g/mol
• Exact Mass: 1911.88
• IUPAC Name: [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid
• SMILES: O=P(O)(O)C(O)(CN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1)P(=O)(O)O.O=P(O)(O)C(O)(CN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1)P(=O)(O)O.O=P(O)(O)C(O)(CN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1)P(=O)(O)O.O=P(O)(O)C(O)(CN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1)P(=O)(O)O
• InChI: InChI=1S/4C7H18N2O14P4/c4*10-6(24(12,13)14,25(15,16)17)3-8-1-2-9(5-8)4-7(11,26(18,19)20)27(21,22)23/h4*1-2,10-11H,3-5H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)
• InChIKey: KOZQCONRXXJYKR-UHFFFAOYSA-N
• XLogP: -11.86
• TPSA: 1108.24 Ų
• H-Bond Donors: 40
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1912.47
LogP ≤ 5	-11.86
H-Bond Donors ≤ 5	40
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid?

The IUPAC name of [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid (CID 162301474) is [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid.

What is the SMILES notation for [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid?

The canonical SMILES for [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid is O=P(O)(O)C(O)(CN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1)P(=O)(O)O.O=P(O)(O)C(O)(CN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1)P(=O)(O)O.O=P(O)(O)C(O)(CN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1)P(=O)(O)O.O=P(O)(O)C(O)(CN1C=CN(CC(O)(P(=O)(O)O)P(=O)(O)O)C1)P(=O)(O)O.

What is the InChIKey of [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid?

The InChIKey is KOZQCONRXXJYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H18N2O14P4/c4*10-6(24(12,13)14,25(15,16)17)3-8-1-2-9(5-8)4-7(11,26(18,19)20)27(21,22)23/h4*1-2,10-11H,3-5H2,(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)(H2,21,22,23).

What are the key properties of [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid?

[1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid has a molecular weight of 1912.47 g/mol, XLogP of -11.86, 32 rotatable bonds, 40 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hydroxy-2-[3-(2-hydroxy-2,2-diphosphonoethyl)-2H-imidazol-1-yl]-1-phosphonoethyl]phosphonic acid is sourced from PubChem (CID 162301474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).