propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

C23H31N4O8PS — CID 118049048

About propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate

propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (PubChem CID 118049048) has the molecular formula C23H31N4O8PS and a molecular weight of 554.56 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• PubChem CID: 118049048
• Molecular Formula: C23H31N4O8PS
• Molecular Weight: 554.56 g/mol
• Exact Mass: 554.16
• IUPAC Name: propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=S)(OC[C@]12CO[C@](C)([C@@H]1O)[C@H](n1ccc(N)nc1=O)O2)Oc1ccccc1
• InChI: InChI=1S/C23H31N4O8PS/c1-14(2)33-18(28)15(3)26-36(37,35-16-8-6-5-7-9-16)32-13-23-12-31-22(4,19(23)29)20(34-23)27-11-10-17(24)25-21(27)30/h5-11,14-15,19-20,29H,12-13H2,1-4H3,(H,26,37)(H2,24,25,30)/t15-,19+,20-,22-,23-,36?/m1/s1
• InChIKey: AMDGPNQXOQHWGD-GQQDIBNVSA-N
• XLogP: 1.49
• TPSA: 156.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.56
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate (CID 118049048) is propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=S)(OC[C@]12CO[C@](C)([C@@H]1O)[C@H](n1ccc(N)nc1=O)O2)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

The InChIKey is AMDGPNQXOQHWGD-GQQDIBNVSA-N. The full InChI is InChI=1S/C23H31N4O8PS/c1-14(2)33-18(28)15(3)26-36(37,35-16-8-6-5-7-9-16)32-13-23-12-31-22(4,19(23)29)20(34-23)27-11-10-17(24)25-21(27)30/h5-11,14-15,19-20,29H,12-13H2,1-4H3,(H,26,37)(H2,24,25,30)/t15-,19+,20-,22-,23-,36?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate?

propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate has a molecular weight of 554.56 g/mol, XLogP of 1.49, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(1R,3R,4R,7R)-3-(4-amino-2-oxopyrimidin-1-yl)-7-hydroxy-4-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate is sourced from PubChem (CID 118049048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).