propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H30N5O10P — CID 134597176

About propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134597176) has the molecular formula C23H30N5O10P and a molecular weight of 567.49 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 134597176
• Molecular Formula: C23H30N5O10P
• Molecular Weight: 567.49 g/mol
• Exact Mass: 567.17
• IUPAC Name: propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CO[C@]1(CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](N2C=CC(=O)CC2=O)[C@H](N=[N+]=[N-])[C@@H]1O
• InChI: InChI=1S/C23H30N5O10P/c1-14(2)36-22(32)15(3)26-39(33,38-17-8-6-5-7-9-17)35-13-23(34-4)20(31)19(25-27-24)21(37-23)28-11-10-16(29)12-18(28)30/h5-11,14-15,19-21,31H,12-13H2,1-4H3,(H,26,33)/t15-,19-,20+,21-,23-,39+/m1/s1
• InChIKey: CBKGXCKJQQNFSZ-TVTRQEEFSA-N
• XLogP: 2.17
• TPSA: 198.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.49
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134597176) is propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CO[C@]1(CO[P@@](=O)(N[C@H](C)C(=O)OC(C)C)Oc2ccccc2)O[C@@H](N2C=CC(=O)CC2=O)[C@H](N=[N+]=[N-])[C@@H]1O.

What is the InChIKey of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is CBKGXCKJQQNFSZ-TVTRQEEFSA-N. The full InChI is InChI=1S/C23H30N5O10P/c1-14(2)36-22(32)15(3)26-39(33,38-17-8-6-5-7-9-17)35-13-23(34-4)20(31)19(25-27-24)21(37-23)28-11-10-16(29)12-18(28)30/h5-11,14-15,19-21,31H,12-13H2,1-4H3,(H,26,33)/t15-,19-,20+,21-,23-,39+/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 567.49 g/mol, XLogP of 2.17, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxo-1-pyridinyl)-3-hydroxy-2-methoxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134597176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).