bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium

C68H70F2N28O21P3S2+ — CID 155034207

About bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium

bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium (PubChem CID 155034207) has the molecular formula C68H70F2N28O21P3S2+ and a molecular weight of 1810.53 g/mol. Its IUPAC name is bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium
• PubChem CID: 155034207
• Molecular Formula: C68H70F2N28O21P3S2+
• Molecular Weight: 1810.53 g/mol
• Exact Mass: 1809.39
• IUPAC Name: bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[P+](=O)O[C@@H]3[C@H](N=[N+]=[N-])[C@@H](COP(=S)(OCCC#N)O[C@@H]4[C@H](F)[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O[C@H]3n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]2N=[N+]=[N-])c(=O)[nH]1
• InChI: InChI=1S/C68H69F2N28O21P3S2/c1-31(2)57(101)87-67-85-55-45(61(105)89-67)81-29-97(55)63-47(39(69)35(21-99)112-63)118-121(123,108-19-11-17-71)110-23-37-41(91-93-73)49(65(114-37)95-27-79-43-51(75-25-77-53(43)95)83-59(103)33-13-7-5-8-14-33)116-120(107)117-50-42(92-94-74)38(115-66(50)96-28-80-44-52(76-26-78-54(44)96)84-60(104)34-15-9-6-10-16-34)24-111-122(124,109-20-12-18-72)119-48-40(70)36(22-100)113-64(48)98-30-82-46-56(98)86-68(90-62(46)106)88-58(102)32(3)4/h5-10,13-16,25-32,35-42,47-50,63-66,99-100H,11-12,19-24H2,1-4H3,(H5-,75,76,77,78,83,84,85,86,87,88,89,90,101,102,103,104,105,106)/p+1/t35-,36-,37-,38-,39-,40-,41-,42-,47-,48-,49-,50-,63-,64-,65-,66-,121?,122?/m1/s1
• InChIKey: YBRJNJFZJVVGEO-KPVFZCNYSA-O
• XLogP: 6.78
• TPSA: 644.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 36
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1810.53
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?

The IUPAC name of bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium (CID 155034207) is bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium.

What is the SMILES notation for bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?

The canonical SMILES for bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](F)[C@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[P+](=O)O[C@@H]3[C@H](N=[N+]=[N-])[C@@H](COP(=S)(OCCC#N)O[C@@H]4[C@H](F)[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O[C@H]3n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H]2N=[N+]=[N-])c(=O)[nH]1.

What is the InChIKey of bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?

The InChIKey is YBRJNJFZJVVGEO-KPVFZCNYSA-O. The full InChI is InChI=1S/C68H69F2N28O21P3S2/c1-31(2)57(101)87-67-85-55-45(61(105)89-67)81-29-97(55)63-47(39(69)35(21-99)112-63)118-121(123,108-19-11-17-71)110-23-37-41(91-93-73)49(65(114-37)95-27-79-43-51(75-25-77-53(43)95)83-59(103)33-13-7-5-8-14-33)116-120(107)117-50-42(92-94-74)38(115-66(50)96-28-80-44-52(76-26-78-54(44)96)84-60(104)34-15-9-6-10-16-34)24-111-122(124,109-20-12-18-72)119-48-40(70)36(22-100)113-64(48)98-30-82-46-56(98)86-68(90-62(46)106)88-58(102)32(3)4/h5-10,13-16,25-32,35-42,47-50,63-66,99-100H,11-12,19-24H2,1-4H3,(H5-,75,76,77,78,83,84,85,86,87,88,89,90,101,102,103,104,105,106)/p+1/t35-,36-,37-,38-,39-,40-,41-,42-,47-,48-,49-,50-,63-,64-,65-,66-,121?,122?/m1/s1.

What are the key properties of bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium?

bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium has a molecular weight of 1810.53 g/mol, XLogP of 6.78, 36 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[(2R,3R,4R,5S)-4-azido-2-(6-benzamidopurin-9-yl)-5-[[2-cyanoethoxy-[(2R,3S,4R,5R)-4-fluoro-5-(hydroxymethyl)-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy]-oxophosphanium is sourced from PubChem (CID 155034207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).