5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C42H43N4O16PS — CID 59037854

About 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 59037854) has the molecular formula C42H43N4O16PS and a molecular weight of 922.86 g/mol. Its IUPAC name is 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

• Compound Name: 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
• PubChem CID: 59037854
• Molecular Formula: C42H43N4O16PS
• Molecular Weight: 922.86 g/mol
• Exact Mass: 922.21
• IUPAC Name: 5-[6-[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]hexanoylamino]-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(CCCCCC(=O)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3=O)O2)c(=O)[nH]c1=O
• InChI: InChI=1S/C42H43N4O16PS/c1-22-20-46(42(56)44-39(22)52)37-18-30(49)33(62-37)21-60-63(57,58)59-13-14-64-34-19-36(51)45(40(34)53)12-4-2-3-5-35(50)43-23-6-9-26(29(15-23)41(54)55)38-27-10-7-24(47)16-31(27)61-32-17-25(48)8-11-28(32)38/h6-11,15-17,20,30,33-34,37,47,49H,2-5,12-14,18-19,21H2,1H3,(H,43,50)(H,54,55)(H,57,58)(H,44,52,56)/t30-,33-,34?,37-/m1/s1
• InChIKey: NMCMMJVHCXGQML-AFIPVMGSSA-N
• XLogP: 3.97
• TPSA: 294.30 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.86
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The IUPAC name of 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 59037854) is 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

What is the SMILES notation for 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The canonical SMILES for 5-[6-[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]hexanoylamino]-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(CCCCCC(=O)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)C3=O)O2)c(=O)[nH]c1=O.

What is the InChIKey of 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

The InChIKey is NMCMMJVHCXGQML-AFIPVMGSSA-N. The full InChI is InChI=1S/C42H43N4O16PS/c1-22-20-46(42(56)44-39(22)52)37-18-30(49)33(62-37)21-60-63(57,58)59-13-14-64-34-19-36(51)45(40(34)53)12-4-2-3-5-35(50)43-23-6-9-26(29(15-23)41(54)55)38-27-10-7-24(47)16-31(27)61-32-17-25(48)8-11-28(32)38/h6-11,15-17,20,30,33-34,37,47,49H,2-5,12-14,18-19,21H2,1H3,(H,43,50)(H,54,55)(H,57,58)(H,44,52,56)/t30-,33-,34?,37-/m1/s1.

What are the key properties of 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?

5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 922.86 g/mol, XLogP of 3.97, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[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]hexanoylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 59037854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).