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

C23H30FN6O9P — CID 90299900

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

butyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 90299900) has the molecular formula C23H30FN6O9P and a molecular weight of 584.50 g/mol. Its IUPAC name is butyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: butyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
• PubChem CID: 90299900
• Molecular Formula: C23H30FN6O9P
• Molecular Weight: 584.50 g/mol
• Exact Mass: 584.18
• IUPAC Name: butyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate
• SMILES: CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccc(F)cc1
• InChI: InChI=1S/C23H30FN6O9P/c1-4-5-12-36-20(33)14(2)27-40(35,39-16-8-6-15(24)7-9-16)37-13-17-19(32)23(3,28-29-25)21(38-17)30-11-10-18(31)26-22(30)34/h6-11,14,17,19,21,32H,4-5,12-13H2,1-3H3,(H,27,35)(H,26,31,34)/t14-,17+,19+,21+,23+,40?/m0/s1
• InChIKey: IOUHZASLTARZJT-YEDDDGCPSA-N
• XLogP: 2.53
• TPSA: 206.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	2.53
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,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate?

The IUPAC name of butyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate (CID 90299900) is butyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate.

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

The canonical SMILES for butyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccc(F)cc1.

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

The InChIKey is IOUHZASLTARZJT-YEDDDGCPSA-N. The full InChI is InChI=1S/C23H30FN6O9P/c1-4-5-12-36-20(33)14(2)27-40(35,39-16-8-6-15(24)7-9-16)37-13-17-19(32)23(3,28-29-25)21(38-17)30-11-10-18(31)26-22(30)34/h6-11,14,17,19,21,32H,4-5,12-13H2,1-3H3,(H,27,35)(H,26,31,34)/t14-,17+,19+,21+,23+,40?/m0/s1.

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

butyl (2S)-2-[[[(2R,3S,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 584.50 g/mol, XLogP of 2.53, 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,4R,5R)-4-azido-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(4-fluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 90299900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).