[(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid

C84H142N13O40P — CID 162231874

About [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid

[(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid (PubChem CID 162231874) has the molecular formula C84H142N13O40P and a molecular weight of 2005.09 g/mol. Its IUPAC name is [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
• PubChem CID: 162231874
• Molecular Formula: C84H142N13O40P
• Molecular Weight: 2005.09 g/mol
• Exact Mass: 2003.92
• IUPAC Name: [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](OCCOCCNC(=O)CCCOCC(COCCCC(=O)NCCOCCO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)(COCCCC(=O)NCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)CC(=O)CCCCCOC(=O)CCC(=O)NCc2cn(CCCCCC(=O)NCCOC3[C@@H](O)[C@@H](COP(C)(=O)O)O[C@H]3n3ccc(=O)[nH]c3=O)nn2)O[C@@H](CO)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C84H142N13O40P/c1-52(101)90-68-75(116)71(112)57(45-98)135-80(68)130-39-36-122-32-22-85-62(106)16-11-28-125-49-84(50-126-29-12-17-63(107)86-23-33-123-37-40-131-81-69(91-53(2)102)76(117)72(113)58(46-99)136-81,51-127-30-13-18-64(108)87-24-34-124-38-41-132-82-70(92-54(3)103)77(118)73(114)59(47-100)137-82)42-56(104)14-7-6-10-31-128-67(111)20-19-65(109)89-43-55-44-96(95-94-55)26-9-5-8-15-61(105)88-25-35-129-78-74(115)60(48-133-138(4,120)121)134-79(78)97-27-21-66(110)93-83(97)119/h21,27,44,57-60,68-82,98-100,112-118H,5-20,22-26,28-43,45-51H2,1-4H3,(H,85,106)(H,86,107)(H,87,108)(H,88,105)(H,89,109)(H,90,101)(H,91,102)(H,92,103)(H,120,121)(H,93,110,119)/t57-,58-,59+,60+,68-,69-,70+,71+,72+,73-,74-,75-,76-,77+,78?,79+,80-,81-,82+/m0/s1
• InChIKey: ZVNPHXFOULZZGI-YQWANUFKSA-N
• XLogP: -7.90
• TPSA: 739.79 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 43
• Rotatable Bonds: 72
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2005.09
LogP ≤ 5	-7.90
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid?

The IUPAC name of [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid (CID 162231874) is [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid.

What is the SMILES notation for [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid?

The canonical SMILES for [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid is CC(=O)N[C@@H]1[C@@H](OCCOCCNC(=O)CCCOCC(COCCCC(=O)NCCOCCO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2NC(C)=O)(COCCCC(=O)NCCOCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)CC(=O)CCCCCOC(=O)CCC(=O)NCc2cn(CCCCCC(=O)NCCOC3[C@@H](O)[C@@H](COP(C)(=O)O)O[C@H]3n3ccc(=O)[nH]c3=O)nn2)O[C@@H](CO)[C@@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid?

The InChIKey is ZVNPHXFOULZZGI-YQWANUFKSA-N. The full InChI is InChI=1S/C84H142N13O40P/c1-52(101)90-68-75(116)71(112)57(45-98)135-80(68)130-39-36-122-32-22-85-62(106)16-11-28-125-49-84(50-126-29-12-17-63(107)86-23-33-123-37-40-131-81-69(91-53(2)102)76(117)72(113)58(46-99)136-81,51-127-30-13-18-64(108)87-24-34-124-38-41-132-82-70(92-54(3)103)77(118)73(114)59(47-100)137-82)42-56(104)14-7-6-10-31-128-67(111)20-19-65(109)89-43-55-44-96(95-94-55)26-9-5-8-15-61(105)88-25-35-129-78-74(115)60(48-133-138(4,120)121)134-79(78)97-27-21-66(110)93-83(97)119/h21,27,44,57-60,68-82,98-100,112-118H,5-20,22-26,28-43,45-51H2,1-4H3,(H,85,106)(H,86,107)(H,87,108)(H,88,105)(H,89,109)(H,90,101)(H,91,102)(H,92,103)(H,120,121)(H,93,110,119)/t57-,58-,59+,60+,68-,69-,70+,71+,72+,73-,74-,75-,76-,77+,78?,79+,80-,81-,82+/m0/s1.

What are the key properties of [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid?

[(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid has a molecular weight of 2005.09 g/mol, XLogP of -7.90, 72 rotatable bonds, 20 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-4-[2-[6-[4-[[[4-[9-[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]-8-[[4-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-8-[[4-[2-[2-[(2S,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethylamino]-4-oxobutoxy]methyl]-6-oxononoxy]-4-oxobutanoyl]amino]methyl]triazol-1-yl]hexanoylamino]ethoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid is sourced from PubChem (CID 162231874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).