cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C27H35FN3O10P — CID 126556129

About cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 126556129) has the molecular formula C27H35FN3O10P and a molecular weight of 611.56 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 126556129
• Molecular Formula: C27H35FN3O10P
• Molecular Weight: 611.56 g/mol
• Exact Mass: 611.20
• IUPAC Name: cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: C=C(C)[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1O
• InChI: InChI=1S/C27H35FN3O10P/c1-17(2)27(36)23(34)26(28,40-24(27)31-15-14-21(32)29-25(31)35)16-38-42(37,41-20-12-8-5-9-13-20)30-18(3)22(33)39-19-10-6-4-7-11-19/h5,8-9,12-15,18-19,23-24,34,36H,1,4,6-7,10-11,16H2,2-3H3,(H,30,37)(H,29,32,35)/t18-,23+,24+,26+,27+,42?/m0/s1
• InChIKey: IKOZSNHJBQXWBG-BNTRDQJDSA-N
• XLogP: 2.46
• TPSA: 178.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	2.46
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-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 126556129) is cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=C(C)[C@]1(O)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1O.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is IKOZSNHJBQXWBG-BNTRDQJDSA-N. The full InChI is InChI=1S/C27H35FN3O10P/c1-17(2)27(36)23(34)26(28,40-24(27)31-15-14-21(32)29-25(31)35)16-38-42(37,41-20-12-8-5-9-13-20)30-18(3)22(33)39-19-10-6-4-7-11-19/h5,8-9,12-15,18-19,23-24,34,36H,1,4,6-7,10-11,16H2,2-3H3,(H,30,37)(H,29,32,35)/t18-,23+,24+,26+,27+,42?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 611.56 g/mol, XLogP of 2.46, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 126556129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).