butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C25H31N6O7P — CID 136954731

About butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 136954731) has the molecular formula C25H31N6O7P and a molecular weight of 558.53 g/mol. Its IUPAC name is butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 136954731
• Molecular Formula: C25H31N6O7P
• Molecular Weight: 558.53 g/mol
• Exact Mass: 558.20
• IUPAC Name: butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12
• InChI: InChI=1S/C25H31N6O7P/c1-3-4-12-36-24(33)17(2)30-39(34,38-20-11-7-9-18-8-5-6-10-19(18)20)37-14-13-35-16-31-15-27-21-22(31)28-25(26)29-23(21)32/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,30,34)(H3,26,28,29,32)/t17-,39?/m0/s1
• InChIKey: GWMYSIJPHFWTPH-GSRKXNIXSA-N
• XLogP: 3.35
• TPSA: 172.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.53
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 136954731) is butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OCCOCn1cnc2c(=O)[nH]c(N)nc21)Oc1cccc2ccccc12.

What is the InChIKey of butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is GWMYSIJPHFWTPH-GSRKXNIXSA-N. The full InChI is InChI=1S/C25H31N6O7P/c1-3-4-12-36-24(33)17(2)30-39(34,38-20-11-7-9-18-8-5-6-10-19(18)20)37-14-13-35-16-31-15-27-21-22(31)28-25(26)29-23(21)32/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,30,34)(H3,26,28,29,32)/t17-,39?/m0/s1.

What are the key properties of butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 558.53 g/mol, XLogP of 3.35, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 136954731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).