2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid

C63H104N9O15P — CID 172871759

About 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid (PubChem CID 172871759) has the molecular formula C63H104N9O15P and a molecular weight of 1258.55 g/mol. Its IUPAC name is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
• PubChem CID: 172871759
• Molecular Formula: C63H104N9O15P
• Molecular Weight: 1258.55 g/mol
• Exact Mass: 1257.74
• IUPAC Name: 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H104N9O15P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-55(74)84-47-52(87-56(75)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-86-88(81,82)85-44-42-66-63(80)83-43-41-65-54(73)40-39-53(61(78)79)70-59(76)49-35-37-50(38-36-49)67-45-51-46-68-58-57(69-51)60(77)72-62(64)71-58/h35-38,46,52-53,67H,3-34,39-45,47-48H2,1-2H3,(H,65,73)(H,66,80)(H,70,76)(H,78,79)(H,81,82)(H3,64,68,71,72,77)
• InChIKey: WMKPFLXUUODBKW-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 351.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 54
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1258.55
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?

The IUPAC name of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid (CID 172871759) is 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid.

What is the SMILES notation for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?

The canonical SMILES for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)OCCNC(=O)CCC(NC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?

The InChIKey is WMKPFLXUUODBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H104N9O15P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-55(74)84-47-52(87-56(75)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)48-86-88(81,82)85-44-42-66-63(80)83-43-41-65-54(73)40-39-53(61(78)79)70-59(76)49-35-37-50(38-36-49)67-45-51-46-68-58-57(69-51)60(77)72-62(64)71-58/h35-38,46,52-53,67H,3-34,39-45,47-48H2,1-2H3,(H,65,73)(H,66,80)(H,70,76)(H,78,79)(H,81,82)(H3,64,68,71,72,77).

What are the key properties of 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid?

2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid has a molecular weight of 1258.55 g/mol, XLogP of 11.82, 54 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[2,3-di(octadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyloxy]ethylamino]-5-oxopentanoic acid is sourced from PubChem (CID 172871759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).