(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate

C33H37N6O14PS — CID 88672178

About (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate

(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate (PubChem CID 88672178) has the molecular formula C33H37N6O14PS and a molecular weight of 804.73 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate.

Molecular Properties

• Compound Name: (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate
• PubChem CID: 88672178
• Molecular Formula: C33H37N6O14PS
• Molecular Weight: 804.73 g/mol
• Exact Mass: 804.18
• IUPAC Name: (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate
• SMILES: CCOP(OCC)(OCC)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C1CC(=O)Sc1ncncn1
• InChI: InChI=1S/C33H37N6O14PS/c1-5-50-54(51-6-2,52-7-3)30(31(42)48-17-22-8-12-24(13-9-22)38(44)45)37-26(16-27(40)55-32-35-19-34-20-36-32)28(29(37)41)21(4)53-33(43)49-18-23-10-14-25(15-11-23)39(46)47/h8-15,19-21,26,28H,5-7,16-18H2,1-4H3
• InChIKey: BFCBWSFOUGQCJB-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 251.85 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.73
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

The IUPAC name of (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate (CID 88672178) is (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate.

What is the SMILES notation for (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

The canonical SMILES for (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate is CCOP(OCC)(OCC)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)C(C(C)OC(=O)OCc2ccc([N+](=O)[O-])cc2)C1CC(=O)Sc1ncncn1.

What is the InChIKey of (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

The InChIKey is BFCBWSFOUGQCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N6O14PS/c1-5-50-54(51-6-2,52-7-3)30(31(42)48-17-22-8-12-24(13-9-22)38(44)45)37-26(16-27(40)55-32-35-19-34-20-36-32)28(29(37)41)21(4)53-33(43)49-18-23-10-14-25(15-11-23)39(46)47/h8-15,19-21,26,28H,5-7,16-18H2,1-4H3.

What are the key properties of (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate?

(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate has a molecular weight of 804.73 g/mol, XLogP of 5.01, 19 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-[2-oxo-2-(1,3,5-triazin-2-ylsulfanyl)ethyl]azetidin-1-yl]-2-(triethoxy-λ5-phosphanylidene)acetate is sourced from PubChem (CID 88672178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).