2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

C33H49FN5O8P — CID 155655227

About 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate

2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (PubChem CID 155655227) has the molecular formula C33H49FN5O8P and a molecular weight of 693.75 g/mol. Its IUPAC name is 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
• PubChem CID: 155655227
• Molecular Formula: C33H49FN5O8P
• Molecular Weight: 693.75 g/mol
• Exact Mass: 693.33
• IUPAC Name: 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate
• SMILES: CCC(CC)COC(=O)[C@H](CC(C)C)N[P@](=O)(OC[C@@]1(COC(=O)[C@@H](N)C(C)C)C/C1=C/n1cc(F)c(N)nc1=O)Oc1ccccc1
• InChI: InChI=1S/C33H49FN5O8P/c1-7-23(8-2)18-44-30(40)27(14-21(3)4)38-48(43,47-25-12-10-9-11-13-25)46-20-33(19-45-31(41)28(35)22(5)6)15-24(33)16-39-17-26(34)29(36)37-32(39)42/h9-13,16-17,21-23,27-28H,7-8,14-15,18-20,35H2,1-6H3,(H,38,43)(H2,36,37,42)/b24-16-/t27-,28-,33-,48-/m0/s1
• InChIKey: MYJDDDIPIBHFBR-RYPHHBKDSA-N
• XLogP: 4.91
• TPSA: 187.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.75
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

The IUPAC name of 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate (CID 155655227) is 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate.

What is the SMILES notation for 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

The canonical SMILES for 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is CCC(CC)COC(=O)[C@H](CC(C)C)N[P@](=O)(OC[C@@]1(COC(=O)[C@@H](N)C(C)C)C/C1=C/n1cc(F)c(N)nc1=O)Oc1ccccc1.

What is the InChIKey of 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

The InChIKey is MYJDDDIPIBHFBR-RYPHHBKDSA-N. The full InChI is InChI=1S/C33H49FN5O8P/c1-7-23(8-2)18-44-30(40)27(14-21(3)4)38-48(43,47-25-12-10-9-11-13-25)46-20-33(19-45-31(41)28(35)22(5)6)15-24(33)16-39-17-26(34)29(36)37-32(39)42/h9-13,16-17,21-23,27-28H,7-8,14-15,18-20,35H2,1-6H3,(H,38,43)(H2,36,37,42)/b24-16-/t27-,28-,33-,48-/m0/s1.

What are the key properties of 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate?

2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate has a molecular weight of 693.75 g/mol, XLogP of 4.91, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl (2S)-2-[[[(1S,2Z)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methylidene]-1-[[(2S)-2-amino-3-methylbutanoyl]oxymethyl]cyclopropyl]methoxy-phenoxyphosphoryl]amino]-4-methylpentanoate is sourced from PubChem (CID 155655227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).