[3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate

C21H40N4O15P2 — CID 59889545

About [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate

[3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate (PubChem CID 59889545) has the molecular formula C21H40N4O15P2 and a molecular weight of 650.51 g/mol. Its IUPAC name is [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate.

Molecular Properties

• Compound Name: [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate
• PubChem CID: 59889545
• Molecular Formula: C21H40N4O15P2
• Molecular Weight: 650.51 g/mol
• Exact Mass: 650.20
• IUPAC Name: [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate
• SMILES: CC(=O)NC(COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(NC(C)=O)C(C)OC(C)=O)C(C)OC(C)=O
• InChI: InChI=1S/C21H40N4O15P2/c1-13(39-17(5)28)19(24-15(3)26)11-37-41(31,32)35-9-7-22-21(30)23-8-10-36-42(33,34)38-12-20(25-16(4)27)14(2)40-18(6)29/h13-14,19-20H,7-12H2,1-6H3,(H,24,26)(H,25,27)(H,31,32)(H,33,34)(H2,22,23,30)
• InChIKey: NQDZFZGGIMBVSP-UHFFFAOYSA-N
• XLogP: -0.53
• TPSA: 263.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.51
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate?

The IUPAC name of [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate (CID 59889545) is [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate.

What is the SMILES notation for [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate?

The canonical SMILES for [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate is CC(=O)NC(COP(=O)(O)OCCNC(=O)NCCOP(=O)(O)OCC(NC(C)=O)C(C)OC(C)=O)C(C)OC(C)=O.

What is the InChIKey of [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate?

The InChIKey is NQDZFZGGIMBVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O15P2/c1-13(39-17(5)28)19(24-15(3)26)11-37-41(31,32)35-9-7-22-21(30)23-8-10-36-42(33,34)38-12-20(25-16(4)27)14(2)40-18(6)29/h13-14,19-20H,7-12H2,1-6H3,(H,24,26)(H,25,27)(H,31,32)(H,33,34)(H2,22,23,30).

What are the key properties of [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate?

[3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate has a molecular weight of 650.51 g/mol, XLogP of -0.53, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetamido-4-[2-[2-[(2-acetamido-3-acetyloxybutoxy)-hydroxyphosphoryl]oxyethylcarbamoylamino]ethoxy-hydroxyphosphoryl]oxybutan-2-yl] acetate is sourced from PubChem (CID 59889545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).