4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C46H51N6O17PS — CID 90813967

About 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 90813967) has the molecular formula C46H51N6O17PS and a molecular weight of 1022.98 g/mol. Its IUPAC name is 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 90813967
• Molecular Formula: C46H51N6O17PS
• Molecular Weight: 1022.98 g/mol
• Exact Mass: 1022.28
• IUPAC Name: 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• SMILES: Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OCCSC3CC(=O)N(CC(=O)NCCCCCCCNNC(=O)c4ccc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c4)C3=O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C46H51N6O17PS/c1-25-22-52(46(63)49-42(25)58)40-20-33(55)36(69-40)24-67-70(64,65)66-15-16-71-37-21-39(57)51(44(37)60)23-38(56)47-13-5-3-2-4-6-14-48-50-43(59)26-7-10-29(45(61)62)32(17-26)41-30-11-8-27(53)18-34(30)68-35-19-28(54)9-12-31(35)41/h7-12,17-19,22,33,36-37,40,48,53,55H,2-6,13-16,20-21,23-24H2,1H3,(H,47,56)(H,50,59)(H,61,62)(H,64,65)(H,49,58,63)/t33-,36-,37?,40-/m1/s1
• InChIKey: GTQYCRZDKDYJIV-QPPVJQSKSA-N
• XLogP: 2.77
• TPSA: 335.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.98
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 90813967) is 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OCCSC3CC(=O)N(CC(=O)NCCCCCCCNNC(=O)c4ccc(C(=O)O)c(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c4)C3=O)O2)c(=O)[nH]c1=O.

What is the InChIKey of 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is GTQYCRZDKDYJIV-QPPVJQSKSA-N. The full InChI is InChI=1S/C46H51N6O17PS/c1-25-22-52(46(63)49-42(25)58)40-20-33(55)36(69-40)24-67-70(64,65)66-15-16-71-37-21-39(57)51(44(37)60)23-38(56)47-13-5-3-2-4-6-14-48-50-43(59)26-7-10-29(45(61)62)32(17-26)41-30-11-8-27(53)18-34(30)68-35-19-28(54)9-12-31(35)41/h7-12,17-19,22,33,36-37,40,48,53,55H,2-6,13-16,20-21,23-24H2,1H3,(H,47,56)(H,50,59)(H,61,62)(H,64,65)(H,49,58,63)/t33-,36-,37?,40-/m1/s1.

What are the key properties of 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 1022.98 g/mol, XLogP of 2.77, 23 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-[[2-[3-[2-[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]acetyl]amino]heptylamino]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 90813967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).