bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide

C72H142IN3O43P4 — CID 159709559

About bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide

bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide (PubChem CID 159709559) has the molecular formula C72H142IN3O43P4 and a molecular weight of 1996.74 g/mol. Its IUPAC name is bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide.

Molecular Properties

• Compound Name: bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide
• PubChem CID: 159709559
• Molecular Formula: C72H142IN3O43P4
• Molecular Weight: 1996.74 g/mol
• Exact Mass: 1995.73
• IUPAC Name: bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide
• SMILES: CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCC(=O)O)OC.CCC(CO)OC(COC(=O)CCC(=O)O)OC.I.[3H]CP.[3H]PCOC(=O)CN1C(=O)CCC1=O.[3H]PCOC(=O)CNC(=O)CCC(=O)O.[3H]PCOC(=O)CNC(=O)CCC(=O)OCC(OC)OC(CC)CO
• InChI: InChI=1S/C14H26NO8P.2C11H20O7.C7H12NO5P.C7H10NO4P.3C7H16O4.CH5P.HI/c1-3-10(7-16)23-14(20-2)8-21-12(18)5-4-11(17)15-6-13(19)22-9-24;2*1-3-8(6-12)18-11(16-2)7-17-10(15)5-4-9(13)14;9-5(1-2-6(10)11)8-3-7(12)13-4-14;9-5-1-2-6(10)8(5)3-7(11)12-4-13;3*1-3-6(4-8)11-7(5-9)10-2;1-2;/h10,14,16H,3-9,24H2,1-2H3,(H,15,17);2*8,11-12H,3-7H2,1-2H3,(H,13,14);1-4,14H2,(H,8,9)(H,10,11);1-4,13H2;3*6-9H,3-5H2,1-2H3;2H2,1H3;1H/i24T;;;14T;13T;;;;1T
• InChIKey: RUFLXYTUIVFLDN-UEIDDXJOSA-N
• XLogP: -0.95
• TPSA: 658.11 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 40
• Rotatable Bonds: 63
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1996.74
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide?

The IUPAC name of bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide (CID 159709559) is bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide.

What is the SMILES notation for bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide?

The canonical SMILES for bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide is CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(CO)OC.CCC(CO)OC(COC(=O)CCC(=O)O)OC.CCC(CO)OC(COC(=O)CCC(=O)O)OC.I.[3H]CP.[3H]PCOC(=O)CN1C(=O)CCC1=O.[3H]PCOC(=O)CNC(=O)CCC(=O)O.[3H]PCOC(=O)CNC(=O)CCC(=O)OCC(OC)OC(CC)CO.

What is the InChIKey of bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide?

The InChIKey is RUFLXYTUIVFLDN-UEIDDXJOSA-N. The full InChI is InChI=1S/C14H26NO8P.2C11H20O7.C7H12NO5P.C7H10NO4P.3C7H16O4.CH5P.HI/c1-3-10(7-16)23-14(20-2)8-21-12(18)5-4-11(17)15-6-13(19)22-9-24;2*1-3-8(6-12)18-11(16-2)7-17-10(15)5-4-9(13)14;9-5(1-2-6(10)11)8-3-7(12)13-4-14;9-5-1-2-6(10)8(5)3-7(11)12-4-13;3*1-3-6(4-8)11-7(5-9)10-2;1-2;/h10,14,16H,3-9,24H2,1-2H3,(H,15,17);2*8,11-12H,3-7H2,1-2H3,(H,13,14);1-4,14H2,(H,8,9)(H,10,11);1-4,13H2;3*6-9H,3-5H2,1-2H3;2H2,1H3;1H/i24T;;;14T;13T;;;;1T;.

What are the key properties of bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide?

bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide has a molecular weight of 1996.74 g/mol, XLogP of -0.95, 63 rotatable bonds, 14 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide is sourced from PubChem (CID 159709559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).