[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

C64H67FN11O14P2SSi+ — CID 140847796

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C64H66FN11O14P2SSi/c1-63(2,3)94(6,7)90-54-53(88-91(79)80)48(87-62(54)76-39-72-51-56(68-37-70-58(51)76)74-60(78)41-20-13-9-14-21-41)35-85-92(93,84-33-17-32-66)89-52-47(86-61(49(52)65)75-38-71-50-55(67-36-69-57(50)75)73-59(77)40-18-11-8-12-19-40)34-83-64(42-22-15-10-16-23-42,43-24-28-45(81-4)29-25-43)44-26-30-46(82-5)31-27-44/h8-16,18-31,36-39,47-49,52-54,61-62H,17,33-35H2,1-7H3,(H2-,67,68,69,70,73,74,77,78,79,80)/p+1/t47-,48-,49-,52-,53-,54-,61-,62-,92?/m1/s1
InChIKeyXJQWBPWQDMRDKZ-PYSYCASISA-O
MW1355.40 g/mol
LogP11.31
Rot. Bonds26

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 140847796) has the molecular formula C64H67FN11O14P2SSi+ and a molecular weight of 1355.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
PubChem CID140847796
Molecular FormulaC64H67FN11O14P2SSi+
Molecular Weight1355.40 g/mol
Exact Mass1354.38
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C64H66FN11O14P2SSi/c1-63(2,3)94(6,7)90-54-53(88-91(79)80)48(87-62(54)76-39-72-51-56(68-37-70-58(51)76)74-60(78)41-20-13-9-14-21-41)35-85-92(93,84-33-17-32-66)89-52-47(86-61(49(52)65)75-38-71-50-55(67-36-69-57(50)75)73-59(77)40-18-11-8-12-19-40)34-83-64(42-22-15-10-16-23-42,43-24-28-45(81-4)29-25-43)44-26-30-46(82-5)31-27-44/h8-16,18-31,36-39,47-49,52-54,61-62H,17,33-35H2,1-7H3,(H2-,67,68,69,70,73,74,77,78,79,80)/p+1/t47-,48-,49-,52-,53-,54-,61-,62-,92?/m1/s1
InChIKeyXJQWBPWQDMRDKZ-PYSYCASISA-O
XLogP11.31
TPSA298.79 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001355.40
LogP ≤ 511.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 140847796) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OP(=S)(OCCC#N)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
The InChIKey is XJQWBPWQDMRDKZ-PYSYCASISA-O. The full InChI is InChI=1S/C64H66FN11O14P2SSi/c1-63(2,3)94(6,7)90-54-53(88-91(79)80)48(87-62(54)76-39-72-51-56(68-37-70-58(51)76)74-60(78)41-20-13-9-14-21-41)35-85-92(93,84-33-17-32-66)89-52-47(86-61(49(52)65)75-38-71-50-55(67-36-69-57(50)75)73-59(77)40-18-11-8-12-19-40)34-83-64(42-22-15-10-16-23-42,43-24-28-45(81-4)29-25-43)44-26-30-46(82-5)31-27-44/h8-16,18-31,36-39,47-49,52-54,61-62H,17,33-35H2,1-7H3,(H2-,67,68,69,70,73,74,77,78,79,80)/p+1/t47-,48-,49-,52-,53-,54-,61-,62-,92?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 1355.40 g/mol, XLogP of 11.31, 26 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-(2-cyanoethoxy)phosphinothioyl]oxymethyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 140847796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).