propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H31N4O8P — CID 90207225

About propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 90207225) has the molecular formula C24H31N4O8P and a molecular weight of 534.51 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 90207225
• Molecular Formula: C24H31N4O8P
• Molecular Weight: 534.51 g/mol
• Exact Mass: 534.19
• IUPAC Name: propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(C#N)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C24H31N4O8P/c1-15(2)35-22(31)16(3)27-37(33,36-18-8-6-5-7-9-18)34-13-17-12-19(24(4,14-25)21(17)30)28-11-10-20(29)26-23(28)32/h5-11,15-17,19,21,30H,12-13H2,1-4H3,(H,27,33)(H,26,29,32)/t16-,17+,19+,21+,24-,37?/m0/s1
• InChIKey: PTKIPXMFDNNBDR-AZBJMZHCSA-N
• XLogP: 2.12
• TPSA: 172.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.51
LogP ≤ 5	2.12
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-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 90207225) is propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@H](C)NP(=O)(OC[C@H]1C[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(C#N)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PTKIPXMFDNNBDR-AZBJMZHCSA-N. The full InChI is InChI=1S/C24H31N4O8P/c1-15(2)35-22(31)16(3)27-37(33,36-18-8-6-5-7-9-18)34-13-17-12-19(24(4,14-25)21(17)30)28-11-10-20(29)26-23(28)32/h5-11,15-17,19,21,30H,12-13H2,1-4H3,(H,27,33)(H,26,29,32)/t16-,17+,19+,21+,24-,37?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 534.51 g/mol, XLogP of 2.12, 10 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-[[[(1R,2R,3R,4R)-3-cyano-4-(2,4-dioxopyrimidin-1-yl)-2-hydroxy-3-methylcyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 90207225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).