3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide

C36H44N9O13P — CID 161093458

About 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide

3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide (PubChem CID 161093458) has the molecular formula C36H44N9O13P and a molecular weight of 841.77 g/mol. Its IUPAC name is 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide
• PubChem CID: 161093458
• Molecular Formula: C36H44N9O13P
• Molecular Weight: 841.77 g/mol
• Exact Mass: 841.28
• IUPAC Name: 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide
• SMILES: CCOC(COc1cccc(C(=O)NCC#Cc2cn(C3CC(O)C(COP(C)(C)=O)O3)c(=O)[nH]c2=O)c1)N=[N+]=[N-].CCOC(COc1cccc(C(=O)O)c1)N=[N+]=[N-]
• InChI: InChI=1S/C25H31N6O9P.C11H13N3O4/c1-4-37-21(29-30-26)15-38-18-9-5-7-16(11-18)23(33)27-10-6-8-17-13-31(25(35)28-24(17)34)22-12-19(32)20(40-22)14-39-41(2,3)36;1-2-17-10(13-14-12)7-18-9-5-3-4-8(6-9)11(15)16/h5,7,9,11,13,19-22,32H,4,10,12,14-15H2,1-3H3,(H,27,33)(H,28,34,35);3-6,10H,2,7H2,1H3,(H,15,16)
• InChIKey: UHMBLLQQKNRHBW-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 311.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.77
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide?

The IUPAC name of 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide (CID 161093458) is 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide.

What is the SMILES notation for 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide?

The canonical SMILES for 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide is CCOC(COc1cccc(C(=O)NCC#Cc2cn(C3CC(O)C(COP(C)(C)=O)O3)c(=O)[nH]c2=O)c1)N=[N+]=[N-].CCOC(COc1cccc(C(=O)O)c1)N=[N+]=[N-].

What is the InChIKey of 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide?

The InChIKey is UHMBLLQQKNRHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N6O9P.C11H13N3O4/c1-4-37-21(29-30-26)15-38-18-9-5-7-16(11-18)23(33)27-10-6-8-17-13-31(25(35)28-24(17)34)22-12-19(32)20(40-22)14-39-41(2,3)36;1-2-17-10(13-14-12)7-18-9-5-3-4-8(6-9)11(15)16/h5,7,9,11,13,19-22,32H,4,10,12,14-15H2,1-3H3,(H,27,33)(H,28,34,35);3-6,10H,2,7H2,1H3,(H,15,16).

What are the key properties of 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide?

3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide has a molecular weight of 841.77 g/mol, XLogP of 4.01, 19 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-azido-2-ethoxyethoxy)benzoic acid;3-(2-azido-2-ethoxyethoxy)-N-[3-[1-[5-(dimethylphosphoryloxymethyl)-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]benzamide is sourced from PubChem (CID 161093458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).