4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid

C23H34N2O17P2S2 — CID 160668903

About 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid

4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid (PubChem CID 160668903) has the molecular formula C23H34N2O17P2S2 and a molecular weight of 736.60 g/mol. Its IUPAC name is 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid
• PubChem CID: 160668903
• Molecular Formula: C23H34N2O17P2S2
• Molecular Weight: 736.60 g/mol
• Exact Mass: 736.08
• IUPAC Name: 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid
• SMILES: CC(C)(C)OP(=O)(O)OCCOP(=O)(O)OCSC1CC(=O)N(CCCCCC(=O)Oc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])C1=O
• InChI: InChI=1S/C23H34N2O17P2S2/c1-23(2,3)42-44(33,34)39-12-11-38-43(31,32)40-15-45-19-14-20(26)24(22(19)28)10-6-4-5-7-21(27)41-18-9-8-16(46(35,36)37)13-17(18)25(29)30/h8-9,13,19H,4-7,10-12,14-15H2,1-3H3,(H,31,32)(H,33,34)(H,35,36,37)
• InChIKey: RMRAXWQLUVYKJS-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 272.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.60
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid?

The IUPAC name of 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid (CID 160668903) is 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid.

What is the SMILES notation for 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid?

The canonical SMILES for 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid is CC(C)(C)OP(=O)(O)OCCOP(=O)(O)OCSC1CC(=O)N(CCCCCC(=O)Oc2ccc(S(=O)(=O)O)cc2[N+](=O)[O-])C1=O.

What is the InChIKey of 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid?

The InChIKey is RMRAXWQLUVYKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O17P2S2/c1-23(2,3)42-44(33,34)39-12-11-38-43(31,32)40-15-45-19-14-20(26)24(22(19)28)10-6-4-5-7-21(27)41-18-9-8-16(46(35,36)37)13-17(18)25(29)30/h8-9,13,19H,4-7,10-12,14-15H2,1-3H3,(H,31,32)(H,33,34)(H,35,36,37).

What are the key properties of 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid?

4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid has a molecular weight of 736.60 g/mol, XLogP of 3.19, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[3-[[hydroxy-[2-[hydroxy-[(2-methylpropan-2-yl)oxy]phosphoryl]oxyethoxy]phosphoryl]oxymethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoyloxy]-3-nitrobenzenesulfonic acid is sourced from PubChem (CID 160668903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).