2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H37N4O8P — CID 118910623

About 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 118910623) has the molecular formula C25H37N4O8P and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 118910623
• Molecular Formula: C25H37N4O8P
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.23
• IUPAC Name: 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCC(CCC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1)Oc1ccccc1
• InChI: InChI=1S/C25H37N4O8P/c1-4-9-19(10-5-2)15-34-24(30)18(3)28-38(32,37-20-11-7-6-8-12-20)35-17-23-33-16-22(36-23)29-14-13-21(26)27-25(29)31/h6-8,11-14,18-19,22-23H,4-5,9-10,15-17H2,1-3H3,(H,28,32)(H2,26,27,31)/t18-,22-,23-,38?/m0/s1
• InChIKey: ITUWUQSJAYJQIX-XRFRBHCDSA-N
• XLogP: 3.64
• TPSA: 153.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	3.64
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 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 118910623) is 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCC(CCC)COC(=O)[C@H](C)NP(=O)(OC[C@H]1OC[C@@H](n2ccc(N)nc2=O)O1)Oc1ccccc1.

What is the InChIKey of 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is ITUWUQSJAYJQIX-XRFRBHCDSA-N. The full InChI is InChI=1S/C25H37N4O8P/c1-4-9-19(10-5-2)15-34-24(30)18(3)28-38(32,37-20-11-7-6-8-12-20)35-17-23-33-16-22(36-23)29-14-13-21(26)27-25(29)31/h6-8,11-14,18-19,22-23H,4-5,9-10,15-17H2,1-3H3,(H,28,32)(H2,26,27,31)/t18-,22-,23-,38?/m0/s1.

What are the key properties of 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 552.57 g/mol, XLogP of 3.64, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-propylpentyl (2S)-2-[[[(2S,4S)-4-(4-amino-2-oxopyrimidin-1-yl)-1,3-dioxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 118910623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).