2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium

C46H51N5O19PS+ — CID 20811304

About 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium

2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium (PubChem CID 20811304) has the molecular formula C46H51N5O19PS+ and a molecular weight of 1040.97 g/mol. Its IUPAC name is 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium.

Molecular Properties

• Compound Name: 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium
• PubChem CID: 20811304
• Molecular Formula: C46H51N5O19PS+
• Molecular Weight: 1040.97 g/mol
• Exact Mass: 1040.26
• IUPAC Name: 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium
• SMILES: CO[P+](O)(OCCSC1CC(=O)N(CC(=O)NCCOCCOCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)C1=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O
• InChI: InChI=1S/C46H50N5O19PS/c1-25-22-51(46(62)49-42(25)57)40-20-33(54)36(70-40)24-68-71(63,64-2)67-15-16-72-37-21-39(56)50(44(37)59)23-38(55)47-9-11-65-13-14-66-12-10-48-43(58)26-3-6-29(45(60)61)32(17-26)41-30-7-4-27(52)18-34(30)69-35-19-28(53)5-8-31(35)41/h3-8,17-19,22,33,36-37,40,54,63H,9-16,20-21,23-24H2,1-2H3,(H4-,47,48,49,52,53,55,57,58,60,61,62)/p+1
• InChIKey: DCSDPZRYXLEGOI-UHFFFAOYSA-O
• XLogP: 1.57
• TPSA: 334.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1040.97
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

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 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium?

The IUPAC name of 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium (CID 20811304) is 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium.

What is the SMILES notation for 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium?

The canonical SMILES for 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium is CO[P+](O)(OCCSC1CC(=O)N(CC(=O)NCCOCCOCCNC(=O)c2ccc(C(=O)O)c(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c2)C1=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O.

What is the InChIKey of 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium?

The InChIKey is DCSDPZRYXLEGOI-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H50N5O19PS/c1-25-22-51(46(62)49-42(25)57)40-20-33(54)36(70-40)24-68-71(63,64-2)67-15-16-72-37-21-39(56)50(44(37)59)23-38(55)47-9-11-65-13-14-66-12-10-48-43(58)26-3-6-29(45(60)61)32(17-26)41-30-7-4-27(52)18-34(30)69-35-19-28(53)5-8-31(35)41/h3-8,17-19,22,33,36-37,40,54,63H,9-16,20-21,23-24H2,1-2H3,(H4-,47,48,49,52,53,55,57,58,60,61,62)/p+1.

What are the key properties of 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium?

2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium has a molecular weight of 1040.97 g/mol, XLogP of 1.57, 24 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-[2-[2-[2-[[4-carboxy-3-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethoxy-hydroxy-[[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]-methoxyphosphanium is sourced from PubChem (CID 20811304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).