[(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

C92H152N8O41P4 — CID 161092642

About [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate

[(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (PubChem CID 161092642) has the molecular formula C92H152N8O41P4 and a molecular weight of 2150.14 g/mol. Its IUPAC name is [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 161092642
• Molecular Formula: C92H152N8O41P4
• Molecular Weight: 2150.14 g/mol
• Exact Mass: 2148.90
• IUPAC Name: [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate
• SMILES: [C-]#[N+]CCOP(OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)OCCCOCC(COCCCOP(OCCC#N)OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)(COCCCOP(OCCC#N)OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)COP(OCCC#N)N(C(C)C)C(C)C
• InChI: InChI=1S/C92H152N8O41P4/c1-63(2)100(64(3)4)142(122-49-30-36-93)132-62-92(59-113-40-33-52-128-143(126-50-31-37-94)123-46-27-21-18-24-43-116-89-80(97-65(5)101)86(136-74(14)110)83(133-71(11)107)77(139-89)56-119-68(8)104,60-114-41-34-53-129-144(127-51-32-38-95)124-47-28-22-19-25-44-117-90-81(98-66(6)102)87(137-75(15)111)84(134-72(12)108)78(140-90)57-120-69(9)105)61-115-42-35-54-130-145(131-55-39-96-17)125-48-29-23-20-26-45-118-91-82(99-67(7)103)88(138-76(16)112)85(135-73(13)109)79(141-91)58-121-70(10)106/h63-64,77-91H,18-35,39-62H2,1-16H3,(H,97,101)(H,98,102)(H,99,103)/t77?,78?,79?,80?,81?,82?,83-,84-,85-,86+,87+,88+,89+,90+,91+,92?,142?,143?,144?,145?/m0/s1
• InChIKey: OADCQFMLVPGQFK-QMYAIYRHSA-N
• XLogP: 9.76
• TPSA: 587.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 45
• Rotatable Bonds: 81
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.14
LogP ≤ 5	9.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate (CID 161092642) is [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is [C-]#[N+]CCOP(OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)OCCCOCC(COCCCOP(OCCC#N)OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)(COCCCOP(OCCC#N)OCCCCCCO[C@@H]1OC(COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C1NC(C)=O)COP(OCCC#N)N(C(C)C)C(C)C.

What is the InChIKey of [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is OADCQFMLVPGQFK-QMYAIYRHSA-N. The full InChI is InChI=1S/C92H152N8O41P4/c1-63(2)100(64(3)4)142(122-49-30-36-93)132-62-92(59-113-40-33-52-128-143(126-50-31-37-94)123-46-27-21-18-24-43-116-89-80(97-65(5)101)86(136-74(14)110)83(133-71(11)107)77(139-89)56-119-68(8)104,60-114-41-34-53-129-144(127-51-32-38-95)124-47-28-22-19-25-44-117-90-81(98-66(6)102)87(137-75(15)111)84(134-72(12)108)78(140-90)57-120-69(9)105)61-115-42-35-54-130-145(131-55-39-96-17)125-48-29-23-20-26-45-118-91-82(99-67(7)103)88(138-76(16)112)85(135-73(13)109)79(141-91)58-121-70(10)106/h63-64,77-91H,18-35,39-62H2,1-16H3,(H,97,101)(H,98,102)(H,99,103)/t77?,78?,79?,80?,81?,82?,83-,84-,85-,86+,87+,88+,89+,90+,91+,92?,142?,143?,144?,145?/m0/s1.

What are the key properties of [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate?

[(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 2150.14 g/mol, XLogP of 9.76, 81 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6R)-5-acetamido-6-[6-[3-[2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-cyanoethoxy)phosphanyl]oxypropoxymethyl]-2-[3-[6-[(2R,4R,5R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyhexoxy-(2-isocyanoethoxy)phosphanyl]oxypropoxymethyl]-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropoxy]propoxy-(2-cyanoethoxy)phosphanyl]oxyhexoxy]-3,4-diacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 161092642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).