[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate

C71H63N10O15PS — CID 59637551

IUPAC[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OP(=S)(OC)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C71H63N10O15PS/c1-86-51-34-30-49(31-35-51)71(48-28-18-9-19-29-48,50-32-36-52(87-2)37-33-50)90-38-53-57(88-3)60(68(92-53)81-43-77-56-62(73-41-75-64(56)81)79-66(83)45-22-12-6-13-23-45)96-97(98,89-4)91-39-54-58(94-69(84)46-24-14-7-15-25-46)59(95-70(85)47-26-16-8-17-27-47)67(93-54)80-42-76-55-61(72-40-74-63(55)80)78-65(82)44-20-10-5-11-21-44/h5-37,40-43,53-54,57-60,67-68H,38-39H2,1-4H3,(H,72,74,78,82)(H,73,75,79,83)/t53-,54-,57-,58-,59-,60-,67-,68-,97?/m1/s1
InChIKeyOCAOGZHAMGVLEA-QEKUIRIUSA-N
MW1359.38 g/mol
LogP10.73
Rot. Bonds25

About [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate

[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate (PubChem CID 59637551) has the molecular formula C71H63N10O15PS and a molecular weight of 1359.38 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate
PubChem CID59637551
Molecular FormulaC71H63N10O15PS
Molecular Weight1359.38 g/mol
Exact Mass1358.39
IUPAC Name[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OP(=S)(OC)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C71H63N10O15PS/c1-86-51-34-30-49(31-35-51)71(48-28-18-9-19-29-48,50-32-36-52(87-2)37-33-50)90-38-53-57(88-3)60(68(92-53)81-43-77-56-62(73-41-75-64(56)81)79-66(83)45-22-12-6-13-23-45)96-97(98,89-4)91-39-54-58(94-69(84)46-24-14-7-15-25-46)59(95-70(85)47-26-16-8-17-27-47)67(93-54)80-42-76-55-61(72-40-74-63(55)80)78-65(82)44-20-10-5-11-21-44/h5-37,40-43,53-54,57-60,67-68H,38-39H2,1-4H3,(H,72,74,78,82)(H,73,75,79,83)/t53-,54-,57-,58-,59-,60-,67-,68-,97?/m1/s1
InChIKeyOCAOGZHAMGVLEA-QEKUIRIUSA-N
XLogP10.73
TPSA281.07 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds25
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001359.38
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'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)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate 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)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate (CID 59637551) is [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](OP(=S)(OC)OC[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@H](OC(=O)c4ccccc4)[C@@H]3OC(=O)c3ccccc3)[C@@H]2OC)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate?
The InChIKey is OCAOGZHAMGVLEA-QEKUIRIUSA-N. The full InChI is InChI=1S/C71H63N10O15PS/c1-86-51-34-30-49(31-35-51)71(48-28-18-9-19-29-48,50-32-36-52(87-2)37-33-50)90-38-53-57(88-3)60(68(92-53)81-43-77-56-62(73-41-75-64(56)81)79-66(83)45-22-12-6-13-23-45)96-97(98,89-4)91-39-54-58(94-69(84)46-24-14-7-15-25-46)59(95-70(85)47-26-16-8-17-27-47)67(93-54)80-42-76-55-61(72-40-74-63(55)80)78-65(82)44-20-10-5-11-21-44/h5-37,40-43,53-54,57-60,67-68H,38-39H2,1-4H3,(H,72,74,78,82)(H,73,75,79,83)/t53-,54-,57-,58-,59-,60-,67-,68-,97?/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate has a molecular weight of 1359.38 g/mol, XLogP of 10.73, 25 rotatable bonds, 2 hydrogen bond donors, and 24 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)-2-(6-benzamidopurin-9-yl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-methoxyoxolan-3-yl]oxy-methoxyphosphinothioyl]oxymethyl]-4-benzoyloxyoxolan-3-yl] benzoate is sourced from PubChem (CID 59637551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).