[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

C64H82N7O16P2SSi2+ — CID 162769552

About [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 162769552) has the molecular formula C64H82N7O16P2SSi2+ and a molecular weight of 1355.58 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 162769552
• Molecular Formula: C64H82N7O16P2SSi2+
• Molecular Weight: 1355.58 g/mol
• Exact Mass: 1354.45
• IUPAC Name: [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2ccc3ccccc3c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C64H81N7O16P2SSi2/c1-40(2)56(72)68-61-67-55-50(57(73)69-61)66-39-71(55)59-53(52(86-91(12,13)62(3,4)5)48(82-59)37-79-64(42-22-17-16-18-23-42,43-25-29-45(77-10)30-26-43)44-27-31-46(78-11)32-28-44)85-89(90,80-36-34-65-9)81-38-49-51(84-88(75)76)54(87-92(14,15)63(6,7)8)60(83-49)70-35-33-41-21-19-20-24-47(41)58(70)74/h16-33,35,39-40,48-49,51-54,59-60H,34,36-38H2,1-8,10-15H3,(H2-,67,68,69,72,73,75,76)/p+1/t48-,49-,51-,52-,53-,54-,59-,60-,89?/m1/s1
• InChIKey: VKQWXNIMWMANBJ-ABNQCSSHSA-O
• XLogP: 11.93
• TPSA: 257.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1355.58
LogP ≤ 5	11.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 162769552) is [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is [C-]#[N+]CCOP(=S)(OC[C@H]1O[C@@H](n2ccc3ccccc3c2=O)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[P+](=O)O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

The InChIKey is VKQWXNIMWMANBJ-ABNQCSSHSA-O. The full InChI is InChI=1S/C64H81N7O16P2SSi2/c1-40(2)56(72)68-61-67-55-50(57(73)69-61)66-39-71(55)59-53(52(86-91(12,13)62(3,4)5)48(82-59)37-79-64(42-22-17-16-18-23-42,43-25-29-45(77-10)30-26-43)44-27-31-46(78-11)32-28-44)85-89(90,80-36-34-65-9)81-38-49-51(84-88(75)76)54(87-92(14,15)63(6,7)8)60(83-49)70-35-33-41-21-19-20-24-47(41)58(70)74/h16-33,35,39-40,48-49,51-54,59-60H,34,36-38H2,1-8,10-15H3,(H2-,67,68,69,72,73,75,76)/p+1/t48-,49-,51-,52-,53-,54-,59-,60-,89?/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium?

[(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1355.58 g/mol, XLogP of 11.93, 26 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-2-[[[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-(1-oxoisoquinolin-2-yl)oxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 162769552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).