1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate

C51H99BN8O15P2 — CID 91081353

About 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate

1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate (PubChem CID 91081353) has the molecular formula C51H99BN8O15P2 and a molecular weight of 1137.15 g/mol. Its IUPAC name is 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate.

Molecular Properties

• Compound Name: 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate
• PubChem CID: 91081353
• Molecular Formula: C51H99BN8O15P2
• Molecular Weight: 1137.15 g/mol
• Exact Mass: 1136.68
• IUPAC Name: 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate
• SMILES: C=CCOP(=O)(OCCN)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-].C=CCOP(=O)(OCCNCB=O)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-]
• InChI: InChI=1S/C26H50BN4O8P.C25H49N4O7P/c1-4-7-8-9-10-11-12-13-14-15-26(32)39-25(6-3)16-19-35-21-24(30-31-28)22-38-40(34,36-18-5-2)37-20-17-29-23-27-33;1-4-7-8-9-10-11-12-13-14-15-25(30)36-24(6-3)16-19-32-21-23(28-29-27)22-35-37(31,33-18-5-2)34-20-17-26/h5,24-25,29H,2,4,6-23H2,1,3H3;5,23-24H,2,4,6-22,26H2,1,3H3
• InChIKey: KYPIUKLJEOVMIS-UHFFFAOYSA-N
• XLogP: 12.87
• TPSA: 313.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 57
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.15
LogP ≤ 5	12.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate?

The IUPAC name of 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate (CID 91081353) is 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate.

What is the SMILES notation for 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate?

The canonical SMILES for 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate is C=CCOP(=O)(OCCN)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-].C=CCOP(=O)(OCCNCB=O)OCC(COCCC(CC)OC(=O)CCCCCCCCCCC)N=[N+]=[N-].

What is the InChIKey of 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate?

The InChIKey is KYPIUKLJEOVMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50BN4O8P.C25H49N4O7P/c1-4-7-8-9-10-11-12-13-14-15-26(32)39-25(6-3)16-19-35-21-24(30-31-28)22-38-40(34,36-18-5-2)37-20-17-29-23-27-33;1-4-7-8-9-10-11-12-13-14-15-25(30)36-24(6-3)16-19-32-21-23(28-29-27)22-35-37(31,33-18-5-2)34-20-17-26/h5,24-25,29H,2,4,6-23H2,1,3H3;5,23-24H,2,4,6-22,26H2,1,3H3.

What are the key properties of 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate?

1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate has a molecular weight of 1137.15 g/mol, XLogP of 12.87, 57 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-aminoethoxy(prop-2-enoxy)phosphoryl]oxy-2-azidopropoxy]pentan-3-yl dodecanoate;1-[2-azido-3-[2-(oxoboranylmethylamino)ethoxy-prop-2-enoxyphosphoryl]oxypropoxy]pentan-3-yl dodecanoate is sourced from PubChem (CID 91081353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).