[(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid

C39H58N5O15PS — CID 174092231

About [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid

[(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid (PubChem CID 174092231) has the molecular formula C39H58N5O15PS and a molecular weight of 899.95 g/mol. Its IUPAC name is [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid.

Molecular Properties

• Compound Name: [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid
• PubChem CID: 174092231
• Molecular Formula: C39H58N5O15PS
• Molecular Weight: 899.95 g/mol
• Exact Mass: 899.34
• IUPAC Name: [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid
• SMILES: COP(=O)(O)CC1[C@@H](COC(=O)OCc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1C/C=C/CCCCNC(=S)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O
• InChI: InChI=1S/C39H58N5O15PS/c1-25(46)42-32-34(49)33(48)29(21-45)59-36(32)55-20-12-11-18-41-37(61)40-17-10-5-3-4-9-15-27-28(24-60(52,53)54-2)30(58-35(27)44-19-16-31(47)43-38(44)50)23-57-39(51)56-22-26-13-7-6-8-14-26/h4,6-9,13-14,16,19,27-30,32-36,45,48-49H,3,5,10-12,15,17-18,20-24H2,1-2H3,(H,42,46)(H,52,53)(H2,40,41,61)(H,43,47,50)/b9-4+/t27-,28?,29+,30+,32+,33-,34+,35+,36+/m0/s1
• InChIKey: YQKWWTFZLISQKE-YLLYIFFESA-N
• XLogP: 1.17
• TPSA: 278.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.95
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid?

The IUPAC name of [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid (CID 174092231) is [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid.

What is the SMILES notation for [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid?

The canonical SMILES for [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid is COP(=O)(O)CC1[C@@H](COC(=O)OCc2ccccc2)O[C@@H](n2ccc(=O)[nH]c2=O)[C@H]1C/C=C/CCCCNC(=S)NCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O.

What is the InChIKey of [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid?

The InChIKey is YQKWWTFZLISQKE-YLLYIFFESA-N. The full InChI is InChI=1S/C39H58N5O15PS/c1-25(46)42-32-34(49)33(48)29(21-45)59-36(32)55-20-12-11-18-41-37(61)40-17-10-5-3-4-9-15-27-28(24-60(52,53)54-2)30(58-35(27)44-19-16-31(47)43-38(44)50)23-57-39(51)56-22-26-13-7-6-8-14-26/h4,6-9,13-14,16,19,27-30,32-36,45,48-49H,3,5,10-12,15,17-18,20-24H2,1-2H3,(H,42,46)(H,52,53)(H2,40,41,61)(H,43,47,50)/b9-4+/t27-,28?,29+,30+,32+,33-,34+,35+,36+/m0/s1.

What are the key properties of [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid?

[(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid has a molecular weight of 899.95 g/mol, XLogP of 1.17, 23 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,4S,5R)-4-[(E)-7-[4-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylcarbamothioylamino]hept-2-enyl]-5-(2,4-dioxopyrimidin-1-yl)-2-(phenylmethoxycarbonyloxymethyl)oxolan-3-yl]methyl-methoxyphosphinic acid is sourced from PubChem (CID 174092231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).