methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate

C20H28ClN4O7P — CID 70914763

About methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate

methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 70914763) has the molecular formula C20H28ClN4O7P and a molecular weight of 502.89 g/mol. Its IUPAC name is methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 70914763
• Molecular Formula: C20H28ClN4O7P
• Molecular Weight: 502.89 g/mol
• Exact Mass: 502.14
• IUPAC Name: methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate
• SMILES: CC[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc1ccc(Cl)cc1)O[C@H](C)n1ccc(N)nc1=O
• InChI: InChI=1S/C20H28ClN4O7P/c1-5-16(31-14(3)25-11-10-18(22)23-20(25)27)12-30-33(28,24-13(2)19(26)29-4)32-17-8-6-15(21)7-9-17/h6-11,13-14,16H,5,12H2,1-4H3,(H,24,28)(H2,22,23,27)/t13-,14+,16-,33?/m0/s1
• InChIKey: ORVUNEIJMMWLOJ-CXTXTZFBSA-N
• XLogP: 3.15
• TPSA: 144.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.89
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
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 methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate (CID 70914763) is methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate is CC[C@@H](COP(=O)(N[C@@H](C)C(=O)OC)Oc1ccc(Cl)cc1)O[C@H](C)n1ccc(N)nc1=O.

What is the InChIKey of methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

The InChIKey is ORVUNEIJMMWLOJ-CXTXTZFBSA-N. The full InChI is InChI=1S/C20H28ClN4O7P/c1-5-16(31-14(3)25-11-10-18(22)23-20(25)27)12-30-33(28,24-13(2)19(26)29-4)32-17-8-6-15(21)7-9-17/h6-11,13-14,16H,5,12H2,1-4H3,(H,24,28)(H2,22,23,27)/t13-,14+,16-,33?/m0/s1.

What are the key properties of methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate?

methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 502.89 g/mol, XLogP of 3.15, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[[(2S)-2-[(1R)-1-(4-amino-2-oxopyrimidin-1-yl)ethoxy]butoxy]-(4-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 70914763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).