(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid

C22H28N7O5P — CID 137359232

About (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid

(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid (PubChem CID 137359232) has the molecular formula C22H28N7O5P and a molecular weight of 501.48 g/mol. Its IUPAC name is (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid
• PubChem CID: 137359232
• Molecular Formula: C22H28N7O5P
• Molecular Weight: 501.48 g/mol
• Exact Mass: 501.19
• IUPAC Name: (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid
• SMILES: C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C(=O)O)O/N=C1\CCCc2ccccc21
• InChI: InChI=1S/C22H28N7O5P/c1-14(10-29-12-26-19-20(23)24-11-25-21(19)29)33-13-35(32,28-15(2)22(30)31)34-27-18-9-5-7-16-6-3-4-8-17(16)18/h3-4,6,8,11-12,14-15H,5,7,9-10,13H2,1-2H3,(H,28,32)(H,30,31)(H2,23,24,25)/b27-18+/t14-,15+,35?/m1/s1
• InChIKey: NYRFEPIDPMEFFW-XBRGHESUSA-N
• XLogP: 2.78
• TPSA: 166.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.48
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid (CID 137359232) is (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid is C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(N[C@@H](C)C(=O)O)O/N=C1\CCCc2ccccc21.

What is the InChIKey of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid?

The InChIKey is NYRFEPIDPMEFFW-XBRGHESUSA-N. The full InChI is InChI=1S/C22H28N7O5P/c1-14(10-29-12-26-19-20(23)24-11-25-21(19)29)33-13-35(32,28-15(2)22(30)31)34-27-18-9-5-7-16-6-3-4-8-17(16)18/h3-4,6,8,11-12,14-15H,5,7,9-10,13H2,1-2H3,(H,28,32)(H,30,31)(H2,23,24,25)/b27-18+/t14-,15+,35?/m1/s1.

What are the key properties of (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid?

(2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid has a molecular weight of 501.48 g/mol, XLogP of 2.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(E)-3,4-dihydro-2H-naphthalen-1-ylideneamino]oxyphosphoryl]amino]propanoic acid is sourced from PubChem (CID 137359232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).