4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one

C71H75N8O12PSi — CID 100915871

IUPAC4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2OP(C)(=O)OC[C@H]2O[C@@H](n3ccc(NCc4ccccc4)nc3=O)[C@H](O)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C71H75N8O12PSi/c1-70(2,3)93(55-28-18-10-19-29-55,56-30-20-11-21-31-56)91-64-58(89-67(62(64)81)78-41-40-59(77-69(78)82)72-42-48-22-12-7-13-23-48)45-87-92(6,83)90-63-57(88-68(61(63)80)79-47-76-60-65(74-46-75-66(60)79)73-43-49-24-14-8-15-25-49)44-86-71(50-26-16-9-17-27-50,51-32-36-53(84-4)37-33-51)52-34-38-54(85-5)39-35-52/h7-41,46-47,57-58,61-64,67-68,80-81H,42-45H2,1-6H3,(H,72,77,82)(H,73,74,75)/t57-,58-,61-,62-,63-,64-,67-,68-,92?/m1/s1
InChIKeyQBMHUMMHIHHDMJ-BWCBJGJYSA-N
MW1291.48 g/mol
LogP10.02
Rot. Bonds25

About 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one

4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one (PubChem CID 100915871) has the molecular formula C71H75N8O12PSi and a molecular weight of 1291.48 g/mol. Its IUPAC name is 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one
PubChem CID100915871
Molecular FormulaC71H75N8O12PSi
Molecular Weight1291.48 g/mol
Exact Mass1290.50
IUPAC Name4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2OP(C)(=O)OC[C@H]2O[C@@H](n3ccc(NCc4ccccc4)nc3=O)[C@H](O)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C71H75N8O12PSi/c1-70(2,3)93(55-28-18-10-19-29-55,56-30-20-11-21-31-56)91-64-58(89-67(62(64)81)78-41-40-59(77-69(78)82)72-42-48-22-12-7-13-23-48)45-87-92(6,83)90-63-57(88-68(61(63)80)79-47-76-60-65(74-46-75-66(60)79)73-43-49-24-14-8-15-25-49)44-86-71(50-26-16-9-17-27-50,51-32-36-53(84-4)37-33-51)52-34-38-54(85-5)39-35-52/h7-41,46-47,57-58,61-64,67-68,80-81H,42-45H2,1-6H3,(H,72,77,82)(H,73,74,75)/t57-,58-,61-,62-,63-,64-,67-,68-,92?/m1/s1
InChIKeyQBMHUMMHIHHDMJ-BWCBJGJYSA-N
XLogP10.02
TPSA233.92 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.48
LogP ≤ 510.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one with MolForge

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Related Compounds

9-[(2R,3R,4S,5R)-4-[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3-[tert-butyl(diphenyl)silyl]oxy-4-hydroxyoxolan-2-yl]methoxy-methylphosphoryl]oxy-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136683020
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 10930846
(2R,3S,4S,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-prop-2-ynoxyoxolan-3-ol
CID 11981221
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
1-[(2R,4S,5R)-5-[[[(2R,3S,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-5-[2-(2-methylpropylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 136683019
[(2R,3R,4R,5R)-4-benzoyloxy-2-[6-(benzylamino)purin-9-yl]-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] 2-(4-nitrophenyl)ethyl phosphate
CID 23257300
2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-5-[6-(methylamino)purin-9-yl]oxolan-3-ol
CID 155898713
N-[9-[(2R,3S,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]oxolan-2-yl]purin-6-yl]benzamide
CID 163335547
N-[9-[(2R,3S,4R,5R)-3-hydroxy-4-iodo-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805360
[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxyoxolan-3-yl]phosphonic acid
CID 174995481
N-[9-[(2R,3S,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 99650396
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one (CID 100915871) is 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2OP(C)(=O)OC[C@H]2O[C@@H](n3ccc(NCc4ccccc4)nc3=O)[C@H](O)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one?
The InChIKey is QBMHUMMHIHHDMJ-BWCBJGJYSA-N. The full InChI is InChI=1S/C71H75N8O12PSi/c1-70(2,3)93(55-28-18-10-19-29-55,56-30-20-11-21-31-56)91-64-58(89-67(62(64)81)78-41-40-59(77-69(78)82)72-42-48-22-12-7-13-23-48)45-87-92(6,83)90-63-57(88-68(61(63)80)79-47-76-60-65(74-46-75-66(60)79)73-43-49-24-14-8-15-25-49)44-86-71(50-26-16-9-17-27-50,51-32-36-53(84-4)37-33-51)52-34-38-54(85-5)39-35-52/h7-41,46-47,57-58,61-64,67-68,80-81H,42-45H2,1-6H3,(H,72,77,82)(H,73,74,75)/t57-,58-,61-,62-,63-,64-,67-,68-,92?/m1/s1.
What are the key properties of 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one?
4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one has a molecular weight of 1291.48 g/mol, XLogP of 10.02, 25 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-1-[(2R,3R,4S,5R)-5-[[[(2R,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-3-yl]oxy-methylphosphoryl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxyoxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 100915871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).