propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

C23H37N4O11P — CID 147673454

About propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (PubChem CID 147673454) has the molecular formula C23H37N4O11P and a molecular weight of 576.54 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• PubChem CID: 147673454
• Molecular Formula: C23H37N4O11P
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.22
• IUPAC Name: propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)C(C)NP(=O)(NC(C)C(=O)OC(C)C)O[C@@H]1C[C@]12OC(n1ccc(=O)[nH]c1=O)[C@H](O)[C@@H]2CO
• InChI: InChI=1S/C23H37N4O11P/c1-11(2)35-20(31)13(5)25-39(34,26-14(6)21(32)36-12(3)4)38-16-9-23(16)15(10-28)18(30)19(37-23)27-8-7-17(29)24-22(27)33/h7-8,11-16,18-19,28,30H,9-10H2,1-6H3,(H,24,29,33)(H2,25,26,34)/t13?,14?,15-,16+,18+,19?,23+,39?/m0/s1
• InChIKey: GNRODTIWVAETCL-YYBYPRQVSA-N
• XLogP: -0.47
• TPSA: 207.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	5
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 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate (CID 147673454) is propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(NC(C)C(=O)OC(C)C)O[C@@H]1C[C@]12OC(n1ccc(=O)[nH]c1=O)[C@H](O)[C@@H]2CO.

What is the InChIKey of propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

The InChIKey is GNRODTIWVAETCL-YYBYPRQVSA-N. The full InChI is InChI=1S/C23H37N4O11P/c1-11(2)35-20(31)13(5)25-39(34,26-14(6)21(32)36-12(3)4)38-16-9-23(16)15(10-28)18(30)19(37-23)27-8-7-17(29)24-22(27)33/h7-8,11-16,18-19,28,30H,9-10H2,1-6H3,(H,24,29,33)(H2,25,26,34)/t13?,14?,15-,16+,18+,19?,23+,39?/m0/s1.

What are the key properties of propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate has a molecular weight of 576.54 g/mol, XLogP of -0.47, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(2R,3R,6R,7S)-5-(2,4-dioxopyrimidin-1-yl)-6-hydroxy-7-(hydroxymethyl)-4-oxaspiro[2.4]heptan-2-yl]oxy-[(1-oxo-1-propan-2-yloxypropan-2-yl)amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 147673454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).