cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C26H33FN3O11P — CID 86291092

About cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 86291092) has the molecular formula C26H33FN3O11P and a molecular weight of 613.53 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 86291092
• Molecular Formula: C26H33FN3O11P
• Molecular Weight: 613.53 g/mol
• Exact Mass: 613.18
• IUPAC Name: cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1cccc2c1OCO2)C(=O)OC1CCCCC1
• InChI: InChI=1S/C26H33FN3O11P/c1-15(23(33)39-16-7-4-3-5-8-16)29-42(35,41-18-10-6-9-17-21(18)37-14-36-17)38-13-19-22(32)26(2,27)24(40-19)30-12-11-20(31)28-25(30)34/h6,9-12,15-16,19,22,24,32H,3-5,7-8,13-14H2,1-2H3,(H,29,35)(H,28,31,34)/t15-,19+,22+,24+,26+,42-/m0/s1
• InChIKey: ZLPPYKMIBYURGH-QLFYSCKTSA-N
• XLogP: 2.31
• TPSA: 176.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.53
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 86291092) is cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is C[C@H](N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1cccc2c1OCO2)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is ZLPPYKMIBYURGH-QLFYSCKTSA-N. The full InChI is InChI=1S/C26H33FN3O11P/c1-15(23(33)39-16-7-4-3-5-8-16)29-42(35,41-18-10-6-9-17-21(18)37-14-36-17)38-13-19-22(32)26(2,27)24(40-19)30-12-11-20(31)28-25(30)34/h6,9-12,15-16,19,22,24,32H,3-5,7-8,13-14H2,1-2H3,(H,29,35)(H,28,31,34)/t15-,19+,22+,24+,26+,42-/m0/s1.

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

cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 613.53 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[1,3-benzodioxol-4-yloxy-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 86291092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).