propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

C24H30N5O7P — CID 162713269

About propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 162713269) has the molecular formula C24H30N5O7P and a molecular weight of 531.51 g/mol. Its IUPAC name is propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 162713269
• Molecular Formula: C24H30N5O7P
• Molecular Weight: 531.51 g/mol
• Exact Mass: 531.19
• IUPAC Name: propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: [C-]#[N+][C@]1(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(=C)[C@@H](n2ccc(N)nc2=O)C[C@@H]1O
• InChI: InChI=1S/C24H30N5O7P/c1-15(2)35-22(31)17(4)28-37(33,36-18-9-7-6-8-10-18)34-14-24(26-5)16(3)19(13-20(24)30)29-12-11-21(25)27-23(29)32/h6-12,15,17,19-20,30H,3,13-14H2,1-2,4H3,(H,28,33)(H2,25,27,32)/t17?,19-,20-,24+,37?/m0/s1
• InChIKey: QEMJTCIPDRTMFG-GKZPYQAWSA-N
• XLogP: 2.48
• TPSA: 159.36 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	531.51
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 162713269) is propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate.

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

The canonical SMILES for propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is [C-]#[N+][C@]1(COP(=O)(NC(C)C(=O)OC(C)C)Oc2ccccc2)C(=C)[C@@H](n2ccc(N)nc2=O)C[C@@H]1O.

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

The InChIKey is QEMJTCIPDRTMFG-GKZPYQAWSA-N. The full InChI is InChI=1S/C24H30N5O7P/c1-15(2)35-22(31)17(4)28-37(33,36-18-9-7-6-8-10-18)34-14-24(26-5)16(3)19(13-20(24)30)29-12-11-21(25)27-23(29)32/h6-12,15,17,19-20,30H,3,13-14H2,1-2,4H3,(H,28,33)(H2,25,27,32)/t17?,19-,20-,24+,37?/m0/s1.

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

propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 531.51 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[(1S,3S,5S)-3-(4-amino-2-oxopyrimidin-1-yl)-5-hydroxy-1-isocyano-2-methylidenecyclopentyl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 162713269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).