[(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)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate

C102H88N15O22PS — CID 91488963

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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-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.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C71H63N10O15PS.C31H25N5O7/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;37-16-22-24(42-30(39)20-12-6-2-7-13-20)25(43-31(40)21-14-8-3-9-15-21)29(41-22)36-18-34-23-26(32-17-33-27(23)36)35-28(38)19-10-4-1-5-11-19/h5-37,40-43,53-54,57-60,67-68H,38-39H2,1-4H3,(H,72,74,78,82)(H,73,75,79,83);1-15,17-18,22,24-25,29,37H,16H2,(H,32,33,35,38)/t53-,54-,57-,58-,59-,60-,67-,68-,97?;22-,24-,25-,29-/m11/s1
InChIKeyIXCBRLIOBMJPKD-UMFHJPNPSA-N
MW1938.95 g/mol
LogP14.15
Rot. Bonds33

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)-4-benzoyloxy-2-(hydroxymethyl)oxolan-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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate (PubChem CID 91488963) has the molecular formula C102H88N15O22PS and a molecular weight of 1938.95 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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
PubChem CID91488963
Molecular FormulaC102H88N15O22PS
Molecular Weight1938.95 g/mol
Exact Mass1937.57
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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-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.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C71H63N10O15PS.C31H25N5O7/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;37-16-22-24(42-30(39)20-12-6-2-7-13-20)25(43-31(40)21-14-8-3-9-15-21)29(41-22)36-18-34-23-26(32-17-33-27(23)36)35-28(38)19-10-4-1-5-11-19/h5-37,40-43,53-54,57-60,67-68H,38-39H2,1-4H3,(H,72,74,78,82)(H,73,75,79,83);1-15,17-18,22,24-25,29,37H,16H2,(H,32,33,35,38)/t53-,54-,57-,58-,59-,60-,67-,68-,97?;22-,24-,25-,29-/m11/s1
InChIKeyIXCBRLIOBMJPKD-UMFHJPNPSA-N
XLogP14.15
TPSA435.83 Ų
H-Bond Donors4
H-Bond Acceptors35
Rotatable Bonds33
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001938.95
LogP ≤ 514.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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)-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)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate with MolForge

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Related Compounds

Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate;pentakis(N,N-diethylethanamine)
CID 49796604
CD73 probe PSB-19416
CID 162660409
Dimethoxytrityl-TGGGAGGTGGGTCTG
CID 16130276
Dimethoxytrityl-TGGGAG-3'
CID 16197656
Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-, 3'-(2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite)
CID 9962711
N-(9-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)-phenylmethoxy)methyl)-4-(2-cyanoethoxy-(di(propan-2-yl)amino)phosphanyl)oxy-3-fluorooxolan-2-yl)purin-6-yl)benzamide
CID 12042896
(1R,3R,4R,7S)-3-(6-N-Benzoyladenin-9-yl)-7-(2-cyanoethoxy(diisopropylamino)phosphinoxy)-1-(4,4'-dimethoxytrityloxymethyl)-2,5-dioxabicyclo(2.2.1)heptane
CID 13009021
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 13872235
N-(9-((2R,3R,4S,5R)-4-(Tert-butyldimethylsilyloxy)-3-hydroxy-5-(((4-meth oxyphenyl)diphenylmethoxy)methyl)tetrahydrofuran-2-YL)-9H-purin-6-YL)ben zamide
CID 13941005
Adenosine, N-benzoyl-3'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-, 5'-(2-cyanoethyl N,N-bis(1-methylethyl)phosphoramidite)
CID 17998961
2'-O-MOE-N6-Benzoyl-Adenosine Phosphoramidite
CID 101234326

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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate (CID 91488963) 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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-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.O=C(Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate?
The InChIKey is IXCBRLIOBMJPKD-UMFHJPNPSA-N. The full InChI is InChI=1S/C71H63N10O15PS.C31H25N5O7/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;37-16-22-24(42-30(39)20-12-6-2-7-13-20)25(43-31(40)21-14-8-3-9-15-21)29(41-22)36-18-34-23-26(32-17-33-27(23)36)35-28(38)19-10-4-1-5-11-19/h5-37,40-43,53-54,57-60,67-68H,38-39H2,1-4H3,(H,72,74,78,82)(H,73,75,79,83);1-15,17-18,22,24-25,29,37H,16H2,(H,32,33,35,38)/t53-,54-,57-,58-,59-,60-,67-,68-,97?;22-,24-,25-,29-/m11/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)-4-benzoyloxy-2-(hydroxymethyl)oxolan-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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate has a molecular weight of 1938.95 g/mol, XLogP of 14.15, 33 rotatable bonds, 4 hydrogen bond donors, and 35 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;[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-4-benzoyloxy-2-(hydroxymethyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 91488963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).