2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H40N3O8P — CID 70914790

About 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 70914790) has the molecular formula C27H40N3O8P and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 70914790
• Molecular Formula: C27H40N3O8P
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.26
• IUPAC Name: 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCC(CCC)COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C27H40N3O8P/c1-5-10-21(11-6-2)17-35-26(32)20(4)29-39(34,38-22-12-8-7-9-13-22)36-18-23-16-19(3)25(37-23)30-15-14-24(31)28-27(30)33/h7-9,12-15,19-21,23,25H,5-6,10-11,16-18H2,1-4H3,(H,29,34)(H,28,31,33)/t19-,20-,23-,25+,39?/m0/s1
• InChIKey: VLQTZOWVSCLZLM-HRDDORBDSA-N
• XLogP: 4.40
• TPSA: 137.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 70914790) is 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCC(CCC)COC(=O)[C@H](C)NP(=O)(OC[C@@H]1C[C@H](C)[C@H](n2ccc(=O)[nH]c2=O)O1)Oc1ccccc1.

What is the InChIKey of 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is VLQTZOWVSCLZLM-HRDDORBDSA-N. The full InChI is InChI=1S/C27H40N3O8P/c1-5-10-21(11-6-2)17-35-26(32)20(4)29-39(34,38-22-12-8-7-9-13-22)36-18-23-16-19(3)25(37-23)30-15-14-24(31)28-27(30)33/h7-9,12-15,19-21,23,25H,5-6,10-11,16-18H2,1-4H3,(H,29,34)(H,28,31,33)/t19-,20-,23-,25+,39?/m0/s1.

What are the key properties of 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 565.60 g/mol, XLogP of 4.40, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propylpentyl (2S)-2-[[[(2S,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 70914790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).