cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

C26H38FN4O9P — CID 144829068

About cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate

cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 144829068) has the molecular formula C26H38FN4O9P and a molecular weight of 600.58 g/mol. Its IUPAC name is cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 144829068
• Molecular Formula: C26H38FN4O9P
• Molecular Weight: 600.58 g/mol
• Exact Mass: 600.24
• IUPAC Name: cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate
• SMILES: CO[C@H]([C@H](F)[C@H](O)C(CN)COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1)n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C26H38FN4O9P/c1-17(25(34)39-19-9-5-3-6-10-19)30-41(36,40-20-11-7-4-8-12-20)38-16-18(15-28)23(33)22(27)24(37-2)31-14-13-21(32)29-26(31)35/h4,7-8,11-14,17-19,22-24,33H,3,5-6,9-10,15-16,28H2,1-2H3,(H,30,36)(H,29,32,35)/t17?,18?,22-,23-,24-,41?/m1/s1
• InChIKey: AGPGWZFVKYIXRP-BAXWZZJESA-N
• XLogP: 2.01
• TPSA: 184.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.58
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate (CID 144829068) is cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is CO[C@H]([C@H](F)[C@H](O)C(CN)COP(=O)(NC(C)C(=O)OC1CCCCC1)Oc1ccccc1)n1ccc(=O)[nH]c1=O.

What is the InChIKey of cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

The InChIKey is AGPGWZFVKYIXRP-BAXWZZJESA-N. The full InChI is InChI=1S/C26H38FN4O9P/c1-17(25(34)39-19-9-5-3-6-10-19)30-41(36,40-20-11-7-4-8-12-20)38-16-18(15-28)23(33)22(27)24(37-2)31-14-13-21(32)29-26(31)35/h4,7-8,11-14,17-19,22-24,33H,3,5-6,9-10,15-16,28H2,1-2H3,(H,30,36)(H,29,32,35)/t17?,18?,22-,23-,24-,41?/m1/s1.

What are the key properties of cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate?

cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 600.58 g/mol, XLogP of 2.01, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[[(3R,4R,5R)-2-(aminomethyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-5-methoxypentoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 144829068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).