propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

C23H37N4O10P — CID 145052958

About propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 145052958) has the molecular formula C23H37N4O10P and a molecular weight of 560.54 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 145052958
• Molecular Formula: C23H37N4O10P
• Molecular Weight: 560.54 g/mol
• Exact Mass: 560.22
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: C=C[C@@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C)C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1
• InChI: InChI=1S/C23H37N4O10P/c1-8-23(11-17(28)19(37-23)27-10-9-18(29)24-22(27)32)12-34-38(33,25-15(6)20(30)35-13(2)3)26-16(7)21(31)36-14(4)5/h8-10,13-17,19,28H,1,11-12H2,2-7H3,(H,24,29,32)(H2,25,26,33)/t15-,16-,17+,19+,23-/m0/s1
• InChIKey: OXXAMSRKMJHQBT-FLKYATGISA-N
• XLogP: 0.73
• TPSA: 187.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate (CID 145052958) is propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is C=C[C@@]1(COP(=O)(N[C@@H](C)C(=O)OC(C)C)N[C@@H](C)C(=O)OC(C)C)C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is OXXAMSRKMJHQBT-FLKYATGISA-N. The full InChI is InChI=1S/C23H37N4O10P/c1-8-23(11-17(28)19(37-23)27-10-9-18(29)24-22(27)32)12-34-38(33,25-15(6)20(30)35-13(2)3)26-16(7)21(31)36-14(4)5/h8-10,13-17,19,28H,1,11-12H2,2-7H3,(H,24,29,32)(H2,25,26,33)/t15-,16-,17+,19+,23-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 560.54 g/mol, XLogP of 0.73, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-ethenyl-4-hydroxyoxolan-2-yl]methoxy-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 145052958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).