cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C26H35FN3O10P — CID 163999848

About cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 163999848) has the molecular formula C26H35FN3O10P and a molecular weight of 599.55 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 163999848
• Molecular Formula: C26H35FN3O10P
• Molecular Weight: 599.55 g/mol
• Exact Mass: 599.20
• IUPAC Name: cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: C=C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)OC2=CC=CCC2)[C@H]1O
• InChI: InChI=1S/C26H35FN3O10P/c1-3-25(35)22(33)26(27,39-23(25)30-15-14-20(31)28-24(30)34)16-37-41(36,40-19-12-8-5-9-13-19)29-17(2)21(32)38-18-10-6-4-7-11-18/h3,5,8,12,14-15,17-18,22-23,33,35H,1,4,6-7,9-11,13,16H2,2H3,(H,29,36)(H,28,31,34)/t17-,22-,23+,25+,26+,41?/m0/s1
• InChIKey: UHZVVBRVMSOEAV-BCCSHYKASA-N
• XLogP: 2.24
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.55
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 163999848) is cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

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

The canonical SMILES for cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is C=C[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)OC2=CC=CCC2)[C@H]1O.

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

The InChIKey is UHZVVBRVMSOEAV-BCCSHYKASA-N. The full InChI is InChI=1S/C26H35FN3O10P/c1-3-25(35)22(33)26(27,39-23(25)30-15-14-20(31)28-24(30)34)16-37-41(36,40-19-12-8-5-9-13-19)29-17(2)21(32)38-18-10-6-4-7-11-18/h3,5,8,12,14-15,17-18,22-23,33,35H,1,4,6-7,9-11,13,16H2,2H3,(H,29,36)(H,28,31,34)/t17-,22-,23+,25+,26+,41?/m0/s1.

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

cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 599.55 g/mol, XLogP of 2.24, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[cyclohexa-1,3-dien-1-yloxy-[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-ethenyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 163999848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).