[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

C120H139N18O33P3Si4 — CID 159523489

About [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate

[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (PubChem CID 159523489) has the molecular formula C120H139N18O33P3Si4 and a molecular weight of 2566.70 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.

Molecular Properties

• Compound Name: [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
• PubChem CID: 159523489
• Molecular Formula: C120H139N18O33P3Si4
• Molecular Weight: 2566.70 g/mol
• Exact Mass: 2565.81
• IUPAC Name: [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate
• SMILES: CC1=CC(=CC(=C1C)OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)C(=O)N2C(=O)C=CN(C2=O)[C@H]3[C@H](C([C@H](O3)COP(=O)(OCC[N+]#[C-])OC4[C@H](O[C@H]([C@H]4O[Si](C)(C)C(C)(C)C)N5C=NC6=C5N=C(NC6=O)NC(=O)C(C)C)COP(=O)(OCC[N+]#[C-])OC7[C@H](O[C@H]([C@H]7O[Si](C)(C)C(C)(C)C)N8C=CC(=NC8=O)NC(=O)C)COP(=O)(OCC[N+]#[C-])OC9[C@H](O[C@H]([C@H]9O[Si](C)(C)C(C)(C)C)N1C=NC2=C(N=CN=C21)NC(=O)C1=CC=CC=C1)CO)OC(=O)CCC(=O)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C120H139N18O33P3Si4/c1-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-53-65-153-85-70-84(69-79(4)81(85)6)109(147)138-91(142)59-64-135(116(138)149)111-99(168-175(23,24)117(8,9)10)95(164-92(143)57-56-80(5)140)87(161-111)72-157-173(151,155-67-61-122-21)167-98-89(163-113(102(98)171-178(29,30)120(17,18)19)137-77-127-94-105(137)131-114(133-108(94)146)132-106(144)78(2)3)74-159-174(152,156-68-62-123-22)166-97-88(162-110(101(97)170-177(27,28)119(14,15)16)134-63-58-90(128-82(7)141)129-115(134)148)73-158-172(150,154-66-60-121-20)165-96-86(71-139)160-112(100(96)169-176(25,26)118(11,12)13)136-76-126-93-103(124-75-125-104(93)136)130-107(145)83-54-51-50-52-55-83/h1,50-52,54-55,58-59,63-64,69-70,75-78,86-89,95-102,110-113,139H,56-57,60-62,66-68,71-74H2,2-19,23-30H3,(H,124,125,130,145)(H,128,129,141,148)(H2,131,132,133,144,146)/t86-,87-,88-,89-,95?,96?,97?,98?,99+,100+,101+,102+,110-,111-,112-,113-,172?,173?,174?/m1/s1
• InChIKey: IBFCYQVXOFFWEL-JJKMMZBJSA-N
• XLogP: —
• TPSA: 575.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 64
• Heavy Atoms: 178
• Complexity: 7550

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2566.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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 [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

The IUPAC name of [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate (CID 159523489) is [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate.

What is the SMILES notation for [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

The canonical SMILES for [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is CC1=CC(=CC(=C1C)OC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C)C(=O)N2C(=O)C=CN(C2=O)[C@H]3[C@H](C([C@H](O3)COP(=O)(OCC[N+]#[C-])OC4[C@H](O[C@H]([C@H]4O[Si](C)(C)C(C)(C)C)N5C=NC6=C5N=C(NC6=O)NC(=O)C(C)C)COP(=O)(OCC[N+]#[C-])OC7[C@H](O[C@H]([C@H]7O[Si](C)(C)C(C)(C)C)N8C=CC(=NC8=O)NC(=O)C)COP(=O)(OCC[N+]#[C-])OC9[C@H](O[C@H]([C@H]9O[Si](C)(C)C(C)(C)C)N1C=NC2=C(N=CN=C21)NC(=O)C1=CC=CC=C1)CO)OC(=O)CCC(=O)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

The InChIKey is IBFCYQVXOFFWEL-JJKMMZBJSA-N. The full InChI is InChI=1S/C120H139N18O33P3Si4/c1-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-47-48-49-53-65-153-85-70-84(69-79(4)81(85)6)109(147)138-91(142)59-64-135(116(138)149)111-99(168-175(23,24)117(8,9)10)95(164-92(143)57-56-80(5)140)87(161-111)72-157-173(151,155-67-61-122-21)167-98-89(163-113(102(98)171-178(29,30)120(17,18)19)137-77-127-94-105(137)131-114(133-108(94)146)132-106(144)78(2)3)74-159-174(152,156-68-62-123-22)166-97-88(162-110(101(97)170-177(27,28)119(14,15)16)134-63-58-90(128-82(7)141)129-115(134)148)73-158-172(150,154-66-60-121-20)165-96-86(71-139)160-112(100(96)169-176(25,26)118(11,12)13)136-76-126-93-103(124-75-125-104(93)136)130-107(145)83-54-51-50-52-55-83/h1,50-52,54-55,58-59,63-64,69-70,75-78,86-89,95-102,110-113,139H,56-57,60-62,66-68,71-74H2,2-19,23-30H3,(H,124,125,130,145)(H,128,129,141,148)(H2,131,132,133,144,146)/t86-,87-,88-,89-,95?,96?,97?,98?,99+,100+,101+,102+,110-,111-,112-,113-,172?,173?,174?/m1/s1.

What are the key properties of [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate?

[(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate has a molecular weight of 2566.70 g/mol, XLogP of not available, 64 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[3-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynoxy-4,5-dimethylbenzoyl)-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] 4-oxopentanoate is sourced from PubChem (CID 159523489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).