butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C23H31N6O9P — CID 51347377

About butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 51347377) has the molecular formula C23H31N6O9P and a molecular weight of 566.51 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 51347377
• Molecular Formula: C23H31N6O9P
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.19
• IUPAC Name: butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C23H31N6O9P/c1-4-5-13-35-21(32)16(3)26-39(34,38-17-9-7-6-8-10-17)36-14-23(27-28-24)19(31)15(2)20(37-23)29-12-11-18(30)25-22(29)33/h6-12,15-16,19-20,31H,4-5,13-14H2,1-3H3,(H,26,34)(H,25,30,33)/t15-,16-,19-,20+,23+,39?/m0/s1
• InChIKey: HUMLCUPBVFNHGW-PXYJXFDOSA-N
• XLogP: 2.59
• TPSA: 206.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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 butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 51347377) is butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](C)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is HUMLCUPBVFNHGW-PXYJXFDOSA-N. The full InChI is InChI=1S/C23H31N6O9P/c1-4-5-13-35-21(32)16(3)26-39(34,38-17-9-7-6-8-10-17)36-14-23(27-28-24)19(31)15(2)20(37-23)29-12-11-18(30)25-22(29)33/h6-12,15-16,19-20,31H,4-5,13-14H2,1-3H3,(H,26,34)(H,25,30,33)/t15-,16-,19-,20+,23+,39?/m0/s1.

What are the key properties of butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 566.51 g/mol, XLogP of 2.59, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (2S)-2-[[[(2R,3S,4S,5R)-2-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 51347377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).