propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate

C23H31FN3O9P — CID 71724476

About propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate (PubChem CID 71724476) has the molecular formula C23H31FN3O9P and a molecular weight of 543.49 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate
• PubChem CID: 71724476
• Molecular Formula: C23H31FN3O9P
• Molecular Weight: 543.49 g/mol
• Exact Mass: 543.18
• IUPAC Name: propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate
• SMILES: Cc1ccccc1CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O
• InChI: InChI=1S/C23H31FN3O9P/c1-13(2)35-22(30)15(4)26-37(32,33-11-16-8-6-5-7-14(16)3)34-12-19-18(28)9-20(36-19)27-10-17(24)21(29)25-23(27)31/h5-8,10,13,15,18-20,28H,9,11-12H2,1-4H3,(H,26,32)(H,25,29,31)/t15-,18-,19+,20+,37+/m0/s1
• InChIKey: MISHESIDVGCJEV-QBDONFOISA-N
• XLogP: 1.90
• TPSA: 158.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.49
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate (CID 71724476) is propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate is Cc1ccccc1CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O.

What is the InChIKey of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate?

The InChIKey is MISHESIDVGCJEV-QBDONFOISA-N. The full InChI is InChI=1S/C23H31FN3O9P/c1-13(2)35-22(30)15(4)26-37(32,33-11-16-8-6-5-7-14(16)3)34-12-19-18(28)9-20(36-19)27-10-17(24)21(29)25-23(27)31/h5-8,10,13,15,18-20,28H,9,11-12H2,1-4H3,(H,26,32)(H,25,29,31)/t15-,18-,19+,20+,37+/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate has a molecular weight of 543.49 g/mol, XLogP of 1.90, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2-methylphenyl)methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 71724476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).