[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate

C31H45N4O8P — CID 139467647

About [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate

[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate (PubChem CID 139467647) has the molecular formula C31H45N4O8P and a molecular weight of 632.70 g/mol. Its IUPAC name is [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate
• PubChem CID: 139467647
• Molecular Formula: C31H45N4O8P
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.30
• IUPAC Name: [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate
• SMILES: CCCC(CCC)COC(=O)C(C)NP(=O)(OCC1(COC(=O)C(C)C)C/C1=C/n1ccc(N)nc1=O)Oc1ccccc1
• InChI: InChI=1S/C31H45N4O8P/c1-6-11-24(12-7-2)19-40-29(37)23(5)34-44(39,43-26-13-9-8-10-14-26)42-21-31(20-41-28(36)22(3)4)17-25(31)18-35-16-15-27(32)33-30(35)38/h8-10,13-16,18,22-24H,6-7,11-12,17,19-21H2,1-5H3,(H,34,39)(H2,32,33,38)/b25-18-
• InChIKey: BMNIPHSZRFVHSX-BWAHOGKJSA-N
• XLogP: 5.20
• TPSA: 161.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	5.20
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-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate?

The IUPAC name of [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate (CID 139467647) is [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate.

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

The canonical SMILES for [(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate is CCCC(CCC)COC(=O)C(C)NP(=O)(OCC1(COC(=O)C(C)C)C/C1=C/n1ccc(N)nc1=O)Oc1ccccc1.

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

The InChIKey is BMNIPHSZRFVHSX-BWAHOGKJSA-N. The full InChI is InChI=1S/C31H45N4O8P/c1-6-11-24(12-7-2)19-40-29(37)23(5)34-44(39,43-26-13-9-8-10-14-26)42-21-31(20-41-28(36)22(3)4)17-25(31)18-35-16-15-27(32)33-30(35)38/h8-10,13-16,18,22-24H,6-7,11-12,17,19-21H2,1-5H3,(H,34,39)(H2,32,33,38)/b25-18-.

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

[(2Z)-2-[(4-amino-2-oxopyrimidin-1-yl)methylidene]-1-[[[[1-oxo-1-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate has a molecular weight of 632.70 g/mol, XLogP of 5.20, 18 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-(2-propylpentoxy)propan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]cyclopropyl]methyl 2-methylpropanoate is sourced from PubChem (CID 139467647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).