propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H32N3O10P — CID 175709483

About propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 175709483) has the molecular formula C24H32N3O10P and a molecular weight of 553.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 175709483
• Molecular Formula: C24H32N3O10P
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.18
• IUPAC Name: propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OCC12CC(C)OC(C(n3ccc(=O)[nH]c3=O)O1)C2O)Oc1ccccc1
• InChI: InChI=1S/C24H32N3O10P/c1-14(2)34-22(30)16(4)26-38(32,37-17-8-6-5-7-9-17)33-13-24-12-15(3)35-19(20(24)29)21(36-24)27-11-10-18(28)25-23(27)31/h5-11,14-16,19-21,29H,12-13H2,1-4H3,(H,26,32)(H,25,28,31)/t15?,16-,19?,20?,21?,24?,38?/m0/s1
• InChIKey: KDMAFSCNPIJTQD-PQFAWJBESA-N
• XLogP: 1.48
• TPSA: 167.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.51
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	3
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 propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 175709483) is propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OCC12CC(C)OC(C(n3ccc(=O)[nH]c3=O)O1)C2O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is KDMAFSCNPIJTQD-PQFAWJBESA-N. The full InChI is InChI=1S/C24H32N3O10P/c1-14(2)34-22(30)16(4)26-38(32,37-17-8-6-5-7-9-17)33-13-24-12-15(3)35-19(20(24)29)21(36-24)27-11-10-18(28)25-23(27)31/h5-11,14-16,19-21,29H,12-13H2,1-4H3,(H,26,32)(H,25,28,31)/t15?,16-,19?,20?,21?,24?,38?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 553.51 g/mol, XLogP of 1.48, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[7-(2,4-dioxopyrimidin-1-yl)-8-hydroxy-3-methyl-2,6-dioxabicyclo[3.2.1]octan-5-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 175709483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).