cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane

C56H73ClF2N4O20P2 — CID 158479963

About cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane

cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane (PubChem CID 158479963) has the molecular formula C56H73ClF2N4O20P2 and a molecular weight of 1257.60 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane
• PubChem CID: 158479963
• Molecular Formula: C56H73ClF2N4O20P2
• Molecular Weight: 1257.60 g/mol
• Exact Mass: 1256.39
• IUPAC Name: cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane
• SMILES: C.C.C#C[C@]1(O)[C@H](N2C=CC(=O)CC2=O)O[C@](F)(CO)[C@H]1O.C#C[C@]1(O)[C@H](N2C=CC(=O)CC2=O)O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1O.C[C@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OC1CCCCC1
• InChI: InChI=1S/C27H32FN2O10P.C15H21ClNO4P.C12H12FNO6.2CH4/c1-3-26(35)24(34)27(28,39-25(26)30-15-14-19(31)16-22(30)32)17-37-41(36,40-21-12-8-5-9-13-21)29-18(2)23(33)38-20-10-6-4-7-11-20;1-12(15(18)20-13-8-4-2-5-9-13)17-22(16,19)21-14-10-6-3-7-11-14;1-2-11(19)9(18)12(13,6-15)20-10(11)14-4-3-7(16)5-8(14)17;;/h1,5,8-9,12-15,18,20,24-25,34-35H,4,6-7,10-11,16-17H2,2H3,(H,29,36);3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,17,19);1,3-4,9-10,15,18-19H,5-6H2;2*1H4/t18-,24-,25+,26+,27+,41?;12-,22?;9-,10+,11+,12+;;/m000../s1
• InChIKey: HHKBSBDTHUDLSK-BIXOCPASSA-N
• XLogP: 5.69
• TPSA: 332.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1257.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane?

The IUPAC name of cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane (CID 158479963) is cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane.

What is the SMILES notation for cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane?

The canonical SMILES for cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane is C.C.C#C[C@]1(O)[C@H](N2C=CC(=O)CC2=O)O[C@](F)(CO)[C@H]1O.C#C[C@]1(O)[C@H](N2C=CC(=O)CC2=O)O[C@](F)(COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)Oc2ccccc2)[C@H]1O.C[C@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane?

The InChIKey is HHKBSBDTHUDLSK-BIXOCPASSA-N. The full InChI is InChI=1S/C27H32FN2O10P.C15H21ClNO4P.C12H12FNO6.2CH4/c1-3-26(35)24(34)27(28,39-25(26)30-15-14-19(31)16-22(30)32)17-37-41(36,40-21-12-8-5-9-13-21)29-18(2)23(33)38-20-10-6-4-7-11-20;1-12(15(18)20-13-8-4-2-5-9-13)17-22(16,19)21-14-10-6-3-7-11-14;1-2-11(19)9(18)12(13,6-15)20-10(11)14-4-3-7(16)5-8(14)17;;/h1,5,8-9,12-15,18,20,24-25,34-35H,4,6-7,10-11,16-17H2,2H3,(H,29,36);3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,17,19);1,3-4,9-10,15,18-19H,5-6H2;2*1H4/t18-,24-,25+,26+,27+,41?;12-,22?;9-,10+,11+,12+;;/m000../s1.

What are the key properties of cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane?

cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane has a molecular weight of 1257.60 g/mol, XLogP of 5.69, 18 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;cyclohexyl (2S)-2-[[[(2S,3S,4R,5R)-5-(2,4-dioxo-1-pyridinyl)-4-ethynyl-2-fluoro-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;1-[(2R,3R,4S,5S)-3-ethynyl-5-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione;methane is sourced from PubChem (CID 158479963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).