propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C25H31N4O8P — CID 155924576

About propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 155924576) has the molecular formula C25H31N4O8P and a molecular weight of 546.52 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 155924576
• Molecular Formula: C25H31N4O8P
• Molecular Weight: 546.52 g/mol
• Exact Mass: 546.19
• IUPAC Name: propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C1[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@]1(C#N)COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1
• InChI: InChI=1S/C25H31N4O8P/c1-15(2)36-23(32)18(5)28-38(34,37-19-9-7-6-8-10-19)35-14-25(13-26)17(4)20(11-21(25)30)29-12-16(3)22(31)27-24(29)33/h6-10,12,15,18,20-21,30H,4,11,14H2,1-3,5H3,(H,28,34)(H,27,31,33)/t18-,20+,21+,25+,38?/m1/s1
• InChIKey: PUADGEZYLMQTDI-PUVANFHBSA-N
• XLogP: 2.35
• TPSA: 172.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.52
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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 (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 155924576) is propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C1[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H](O)[C@@]1(C#N)COP(=O)(N[C@H](C)C(=O)OC(C)C)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is PUADGEZYLMQTDI-PUVANFHBSA-N. The full InChI is InChI=1S/C25H31N4O8P/c1-15(2)36-23(32)18(5)28-38(34,37-19-9-7-6-8-10-19)35-14-25(13-26)17(4)20(11-21(25)30)29-12-16(3)22(31)27-24(29)33/h6-10,12,15,18,20-21,30H,4,11,14H2,1-3,5H3,(H,28,34)(H,27,31,33)/t18-,20+,21+,25+,38?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 546.52 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(1S,3S,5S)-1-cyano-5-hydroxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 155924576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).