ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate

C23H34N5O10P — CID 162466626

About ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate

ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate (PubChem CID 162466626) has the molecular formula C23H34N5O10P and a molecular weight of 571.52 g/mol. Its IUPAC name is ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate
• PubChem CID: 162466626
• Molecular Formula: C23H34N5O10P
• Molecular Weight: 571.52 g/mol
• Exact Mass: 571.20
• IUPAC Name: ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)C1N=NN(C2CC(OP(OCCC#N)N(C(C)C)C(C)C)C(COC(C)=O)O2)C(=O)C1=O
• InChI: InChI=1S/C23H34N5O10P/c1-7-34-23(33)21(31)19-20(30)22(32)27(26-25-19)18-11-16(17(37-18)12-35-15(6)29)38-39(36-10-8-9-24)28(13(2)3)14(4)5/h13-14,16-19H,7-8,10-12H2,1-6H3
• InChIKey: NOQFRMUNHKLWRV-UHFFFAOYSA-N
• XLogP: 1.60
• TPSA: 186.49 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.52
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate?

The IUPAC name of ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate (CID 162466626) is ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate?

The canonical SMILES for ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate is CCOC(=O)C(=O)C1N=NN(C2CC(OP(OCCC#N)N(C(C)C)C(C)C)C(COC(C)=O)O2)C(=O)C1=O.

What is the InChIKey of ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate?

The InChIKey is NOQFRMUNHKLWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N5O10P/c1-7-34-23(33)21(31)19-20(30)22(32)27(26-25-19)18-11-16(17(37-18)12-35-15(6)29)38-39(36-10-8-9-24)28(13(2)3)14(4)5/h13-14,16-19H,7-8,10-12H2,1-6H3.

What are the key properties of ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate?

ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate has a molecular weight of 571.52 g/mol, XLogP of 1.60, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-[5-(acetyloxymethyl)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]-5,6-dioxo-4H-triazin-4-yl]-2-oxoacetate is sourced from PubChem (CID 162466626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).