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

C69H77N10O12PSi — CID 136683020

IUPAC9-[(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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)[C@H](O)[C@@H]2OP(C)(=O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C69H77N10O12PSi/c1-44(2)37-71-67-76-63-56(64(82)77-67)75-43-79(63)65-57(80)59(53(88-65)39-86-69(46-23-15-10-16-24-46,47-29-33-49(84-6)34-30-47)48-31-35-50(85-7)36-32-48)90-92(8,83)87-40-54-60(91-93(68(3,4)5,51-25-17-11-18-26-51)52-27-19-12-20-28-52)58(81)66(89-54)78-42-74-55-61(72-41-73-62(55)78)70-38-45-21-13-9-14-22-45/h9-36,41-44,53-54,57-60,65-66,80-81H,37-40H2,1-8H3,(H,70,72,73)(H2,71,76,77,82)/t53-,54-,57-,58-,59-,60-,65-,66-,92?/m1/s1
InChIKeyRVDNFTJWUVJJRW-KCQGXHCESA-N
MW1297.49 g/mol
LogP9.35
Rot. Bonds25

About 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

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 (PubChem CID 136683020) has the molecular formula C69H77N10O12PSi and a molecular weight of 1297.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID136683020
Molecular FormulaC69H77N10O12PSi
Molecular Weight1297.49 g/mol
Exact Mass1296.52
IUPAC Name9-[(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
SMILESCOc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)[C@H](O)[C@@H]2OP(C)(=O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C69H77N10O12PSi/c1-44(2)37-71-67-76-63-56(64(82)77-67)75-43-79(63)65-57(80)59(53(88-65)39-86-69(46-23-15-10-16-24-46,47-29-33-49(84-6)34-30-47)48-31-35-50(85-7)36-32-48)90-92(8,83)87-40-54-60(91-93(68(3,4)5,51-25-17-11-18-26-51)52-27-19-12-20-28-52)58(81)66(89-54)78-42-74-55-61(72-41-73-62(55)78)70-38-45-21-13-9-14-22-45/h9-36,41-44,53-54,57-60,65-66,80-81H,37-40H2,1-8H3,(H,70,72,73)(H2,71,76,77,82)/t53-,54-,57-,58-,59-,60-,65-,66-,92?/m1/s1
InChIKeyRVDNFTJWUVJJRW-KCQGXHCESA-N
XLogP9.35
TPSA262.60 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds25
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.49
LogP ≤ 59.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

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 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 with MolForge

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Related Compounds

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
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
9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[2-(dimethylaminooxy)ethoxy]-4-hydroxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 135496780
(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]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]purin-6-yl]-2-phenoxyacetamide
CID 10930846
9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[hydroxy(methyl)phosphinothioyl]oxyoxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136741849
N-[9-[(3S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 171699315
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy](113C)methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy(2,3,4,5-13C4)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropan(15N)amide
CID 135470486
N-[9-[(2S,3S,4S,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 137159100
N-[9-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-hydroxy-4-methoxyoxolan-2-yl]purin-6-yl]benzamide
CID 127258200
[(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
bis[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfane;N-[9-[(2R,3S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-5-[[(4-methoxyphenyl)-(4-methylphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 158085659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NCC(C)C)nc43)[C@H](O)[C@@H]2OP(C)(=O)OC[C@H]2O[C@@H](n3cnc4c(NCc5ccccc5)ncnc43)[C@H](O)[C@@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is RVDNFTJWUVJJRW-KCQGXHCESA-N. The full InChI is InChI=1S/C69H77N10O12PSi/c1-44(2)37-71-67-76-63-56(64(82)77-67)75-43-79(63)65-57(80)59(53(88-65)39-86-69(46-23-15-10-16-24-46,47-29-33-49(84-6)34-30-47)48-31-35-50(85-7)36-32-48)90-92(8,83)87-40-54-60(91-93(68(3,4)5,51-25-17-11-18-26-51)52-27-19-12-20-28-52)58(81)66(89-54)78-42-74-55-61(72-41-73-62(55)78)70-38-45-21-13-9-14-22-45/h9-36,41-44,53-54,57-60,65-66,80-81H,37-40H2,1-8H3,(H,70,72,73)(H2,71,76,77,82)/t53-,54-,57-,58-,59-,60-,65-,66-,92?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1297.49 g/mol, XLogP of 9.35, 25 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136683020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).