propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

C23H31N4O9P — CID 70914045

About propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate

propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 70914045) has the molecular formula C23H31N4O9P and a molecular weight of 538.49 g/mol. Its IUPAC name is propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 70914045
• Molecular Formula: C23H31N4O9P
• Molecular Weight: 538.49 g/mol
• Exact Mass: 538.18
• IUPAC Name: propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCOC(=O)[C@H](C)NP(=O)(OC[C@@H](O[C@H](CC#N)n1ccc(=O)[nH]c1=O)C(C)O)Oc1ccccc1
• InChI: InChI=1S/C23H31N4O9P/c1-4-14-33-22(30)16(2)26-37(32,36-18-8-6-5-7-9-18)34-15-19(17(3)28)35-21(10-12-24)27-13-11-20(29)25-23(27)31/h5-9,11,13,16-17,19,21,28H,4,10,14-15H2,1-3H3,(H,26,32)(H,25,29,31)/t16-,17?,19+,21+,37?/m0/s1
• InChIKey: DJDAACDIONUJFK-OZDQPUIKSA-N
• XLogP: 1.85
• TPSA: 181.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.49
LogP ≤ 5	1.85
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 propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 70914045) is propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is CCCOC(=O)[C@H](C)NP(=O)(OC[C@@H](O[C@H](CC#N)n1ccc(=O)[nH]c1=O)C(C)O)Oc1ccccc1.

What is the InChIKey of propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DJDAACDIONUJFK-OZDQPUIKSA-N. The full InChI is InChI=1S/C23H31N4O9P/c1-4-14-33-22(30)16(2)26-37(32,36-18-8-6-5-7-9-18)34-15-19(17(3)28)35-21(10-12-24)27-13-11-20(29)25-23(27)31/h5-9,11,13,16-17,19,21,28H,4,10,14-15H2,1-3H3,(H,26,32)(H,25,29,31)/t16-,17?,19+,21+,37?/m0/s1.

What are the key properties of propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate?

propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 538.49 g/mol, XLogP of 1.85, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propyl (2S)-2-[[[(2R)-2-[(1R)-2-cyano-1-(2,4-dioxopyrimidin-1-yl)ethoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 70914045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).