[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate

C28H39N4O8P — CID 155409817

About [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate

[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate (PubChem CID 155409817) has the molecular formula C28H39N4O8P and a molecular weight of 590.61 g/mol. Its IUPAC name is [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate.

Molecular Properties

• Compound Name: [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate
• PubChem CID: 155409817
• Molecular Formula: C28H39N4O8P
• Molecular Weight: 590.61 g/mol
• Exact Mass: 590.25
• IUPAC Name: [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate
• SMILES: CCCC(=O)OCC1(CO[P@@](=O)(NC(C)C(=O)OC(C)CCC)Oc2ccccc2)C/C1=C/n1ccc(N)nc1=O
• InChI: InChI=1S/C28H39N4O8P/c1-5-10-20(3)39-26(34)21(4)31-41(36,40-23-12-8-7-9-13-23)38-19-28(18-37-25(33)11-6-2)16-22(28)17-32-15-14-24(29)30-27(32)35/h7-9,12-15,17,20-21H,5-6,10-11,16,18-19H2,1-4H3,(H,31,36)(H2,29,30,35)/b22-17-/t20?,21?,28?,41-/m0/s1
• InChIKey: YBLFYNAJHBHQTN-XPUBIXLQSA-N
• XLogP: 4.31
• TPSA: 161.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.61
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate?

The IUPAC name of [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate (CID 155409817) is [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate.

What is the SMILES notation for [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate?

The canonical SMILES for [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate is CCCC(=O)OCC1(CO[P@@](=O)(NC(C)C(=O)OC(C)CCC)Oc2ccccc2)C/C1=C/n1ccc(N)nc1=O.

What is the InChIKey of [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate?

The InChIKey is YBLFYNAJHBHQTN-XPUBIXLQSA-N. The full InChI is InChI=1S/C28H39N4O8P/c1-5-10-20(3)39-26(34)21(4)31-41(36,40-23-12-8-7-9-13-23)38-19-28(18-37-25(33)11-6-2)16-22(28)17-32-15-14-24(29)30-27(32)35/h7-9,12-15,17,20-21H,5-6,10-11,16,18-19H2,1-4H3,(H,31,36)(H2,29,30,35)/b22-17-/t20?,21?,28?,41-/m0/s1.

What are the key properties of [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate?

[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate has a molecular weight of 590.61 g/mol, XLogP of 4.31, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[(1-oxo-1-pentan-2-yloxypropan-2-yl)amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl butanoate is sourced from PubChem (CID 155409817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).