2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C28H39N4O6PS — CID 174084530

About 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 174084530) has the molecular formula C28H39N4O6PS and a molecular weight of 590.68 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 174084530
• Molecular Formula: C28H39N4O6PS
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.23
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@@H]1CC[C@H](N2C=CC(N)=NC2O)S1)Oc1cccc2ccccc12
• InChI: InChI=1S/C28H39N4O6PS/c1-4-20(5-2)17-36-27(33)19(3)31-39(35,38-24-12-8-10-21-9-6-7-11-23(21)24)37-18-22-13-14-26(40-22)32-16-15-25(29)30-28(32)34/h6-12,15-16,19-20,22,26,28,34H,4-5,13-14,17-18H2,1-3H3,(H2,29,30)(H,31,35)/t19-,22-,26+,28?,39?/m0/s1
• InChIKey: JHPMLODUBDSJNB-UEUSAILASA-N
• XLogP: 4.98
• TPSA: 135.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.98
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 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 174084530) is 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)NP(=O)(OC[C@@H]1CC[C@H](N2C=CC(N)=NC2O)S1)Oc1cccc2ccccc12.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is JHPMLODUBDSJNB-UEUSAILASA-N. The full InChI is InChI=1S/C28H39N4O6PS/c1-4-20(5-2)17-36-27(33)19(3)31-39(35,38-24-12-8-10-21-9-6-7-11-23(21)24)37-18-22-13-14-26(40-22)32-16-15-25(29)30-28(32)34/h6-12,15-16,19-20,22,26,28,34H,4-5,13-14,17-18H2,1-3H3,(H2,29,30)(H,31,35)/t19-,22-,26+,28?,39?/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 590.68 g/mol, XLogP of 4.98, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-hydroxy-2H-pyrimidin-1-yl)thiolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 174084530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).