2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

C30H37FN3O9P — CID 162744227

About 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate

2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (PubChem CID 162744227) has the molecular formula C30H37FN3O9P and a molecular weight of 633.61 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• PubChem CID: 162744227
• Molecular Formula: C30H37FN3O9P
• Molecular Weight: 633.61 g/mol
• Exact Mass: 633.23
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
• SMILES: CCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1cccc2ccccc12)OC1([C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)CC1
• InChI: InChI=1S/C30H37FN3O9P/c1-4-19(5-2)17-40-28(37)18(3)33-44(39,42-24-12-8-10-20-9-6-7-11-21(20)24)43-30(13-14-30)26-23(35)15-25(41-26)34-16-22(31)27(36)32-29(34)38/h6-12,16,18-19,23,25-26,35H,4-5,13-15,17H2,1-3H3,(H,33,39)(H,32,36,38)/t18-,23-,25+,26-,44-/m0/s1
• InChIKey: HCBSKACXHKQFRL-SIKNPPIISA-N
• XLogP: 4.17
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.61
LogP ≤ 5	4.17
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-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate (CID 162744227) is 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is CCC(CC)COC(=O)[C@H](C)N[P@](=O)(Oc1cccc2ccccc12)OC1([C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)CC1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

The InChIKey is HCBSKACXHKQFRL-SIKNPPIISA-N. The full InChI is InChI=1S/C30H37FN3O9P/c1-4-19(5-2)17-40-28(37)18(3)33-44(39,42-24-12-8-10-20-9-6-7-11-21(20)24)43-30(13-14-30)26-23(35)15-25(41-26)34-16-22(31)27(36)32-29(34)38/h6-12,16,18-19,23,25-26,35H,4-5,13-15,17H2,1-3H3,(H,33,39)(H,32,36,38)/t18-,23-,25+,26-,44-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate?

2-ethylbutyl (2S)-2-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate has a molecular weight of 633.61 g/mol, XLogP of 4.17, 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-[[[1-[(2S,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]cyclopropyl]oxy-naphthalen-1-yloxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162744227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).