cyclohexyl (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

C25H32FN6O9P — CID 66562108

About cyclohexyl (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

cyclohexyl (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 66562108) has the molecular formula C25H32FN6O9P and a molecular weight of 610.54 g/mol. Its IUPAC name is cyclohexyl (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: cyclohexyl (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: 66562108
• Molecular Formula: C25H32FN6O9P
• Molecular Weight: 610.54 g/mol
• Exact Mass: 610.20
• IUPAC Name: cyclohexyl (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: C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccc(F)cc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C25H32FN6O9P/c1-15(22(35)39-17-6-4-3-5-7-17)29-42(37,41-18-10-8-16(26)9-11-18)38-14-19-21(34)25(2,30-31-27)23(40-19)32-13-12-20(33)28-24(32)36/h8-13,15,17,19,21,23,34H,3-7,14H2,1-2H3,(H,29,37)(H,28,33,36)/t15-,19+,21+,23+,25+,42?/m0/s1
• InChIKey: HANWGBMCDXZMFW-IGPXBPSGSA-N
• XLogP: 3.06
• TPSA: 206.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.54
LogP ≤ 5	3.06
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': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (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 cyclohexyl (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 66562108) is cyclohexyl (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 cyclohexyl (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 cyclohexyl (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 C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(N=[N+]=[N-])[C@@H]1O)Oc1ccc(F)cc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (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 HANWGBMCDXZMFW-IGPXBPSGSA-N. The full InChI is InChI=1S/C25H32FN6O9P/c1-15(22(35)39-17-6-4-3-5-7-17)29-42(37,41-18-10-8-16(26)9-11-18)38-14-19-21(34)25(2,30-31-27)23(40-19)32-13-12-20(33)28-24(32)36/h8-13,15,17,19,21,23,34H,3-7,14H2,1-2H3,(H,29,37)(H,28,33,36)/t15-,19+,21+,23+,25+,42?/m0/s1.

What are the key properties of cyclohexyl (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?

cyclohexyl (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 610.54 g/mol, XLogP of 3.06, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (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 66562108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).