propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C26H31N6O6P — CID 175921192

About propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 175921192) has the molecular formula C26H31N6O6P and a molecular weight of 554.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 175921192
• Molecular Formula: C26H31N6O6P
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.20
• IUPAC Name: propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OCC1CC(n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1cccc2ccccc12
• InChI: InChI=1S/C26H31N6O6P/c1-15(2)37-25(34)16(3)31-39(35,38-21-10-6-8-18-7-4-5-9-20(18)21)36-13-17-11-19(12-17)32-14-28-22-23(32)29-26(27)30-24(22)33/h4-10,14-17,19H,11-13H2,1-3H3,(H,31,35)(H3,27,29,30,33)/t16-,17?,19?,39?/m0/s1
• InChIKey: OSNVJKAXEXOIJW-SCONLSOSSA-N
• XLogP: 3.94
• TPSA: 163.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 175921192) is propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OCC1CC(n2cnc3c(=O)[nH]c(N)nc32)C1)Oc1cccc2ccccc12.

What is the InChIKey of propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is OSNVJKAXEXOIJW-SCONLSOSSA-N. The full InChI is InChI=1S/C26H31N6O6P/c1-15(2)37-25(34)16(3)31-39(35,38-21-10-6-8-18-7-4-5-9-20(18)21)36-13-17-11-19(12-17)32-14-28-22-23(32)29-26(27)30-24(22)33/h4-10,14-17,19H,11-13H2,1-3H3,(H,31,35)(H3,27,29,30,33)/t16-,17?,19?,39?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 554.54 g/mol, XLogP of 3.94, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[3-(2-amino-6-oxo-1H-purin-9-yl)cyclobutyl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 175921192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).