[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate

C57H54FN11O10S — CID 159845353

IUPAC[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OS(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]1C
InChIInChI=1S/C57H54FN11O10S/c1-5-42-34(2)47(56(76-42)69-33-64-46-50(60-31-62-52(46)69)67-54(71)36-17-11-7-12-18-36)79-80(72,73)65-29-43-48(44(58)55(77-43)68-32-63-45-49(59-30-61-51(45)68)66-53(70)35-15-9-6-10-16-35)78-57(37-19-13-8-14-20-37,38-21-25-40(74-3)26-22-38)39-23-27-41(75-4)28-24-39/h6-28,30-34,42-44,47-48,55-56,65H,5,29H2,1-4H3,(H,59,61,66,70)(H,60,62,67,71)/t34-,42-,43-,44-,47-,48-,55-,56-/m1/s1
InChIKeySBQJNAUKXQUNTP-WWEWYQAQSA-N
MW1104.19 g/mol
LogP7.96
Rot. Bonds19

About [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate

[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate (PubChem CID 159845353) has the molecular formula C57H54FN11O10S and a molecular weight of 1104.19 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
PubChem CID159845353
Molecular FormulaC57H54FN11O10S
Molecular Weight1104.19 g/mol
Exact Mass1103.38
IUPAC Name[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OS(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]1C
InChIInChI=1S/C57H54FN11O10S/c1-5-42-34(2)47(56(76-42)69-33-64-46-50(60-31-62-52(46)69)67-54(71)36-17-11-7-12-18-36)79-80(72,73)65-29-43-48(44(58)55(77-43)68-32-63-45-49(59-30-61-51(45)68)66-53(70)35-15-9-6-10-16-35)78-57(37-19-13-8-14-20-37,38-21-25-40(74-3)26-22-38)39-23-27-41(75-4)28-24-39/h6-28,30-34,42-44,47-48,55-56,65H,5,29H2,1-4H3,(H,59,61,66,70)(H,60,62,67,71)/t34-,42-,43-,44-,47-,48-,55-,56-/m1/s1
InChIKeySBQJNAUKXQUNTP-WWEWYQAQSA-N
XLogP7.96
TPSA246.95 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001104.19
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate with MolForge

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Related Compounds

Adenosine, N-benzoyl-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-
CID 2724489
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
Adenosine, 2',3'-dideoxy-N-((4-methoxyphenyl)diphenylmethyl)-5'-O-((4-methoxyphenyl)diphenylmethyl)-2'-(1-pyrrolidinyl)-
CID 451815
n6-benzoyl-5'-o-(4,4-dimethoxytrityl)-2'-deoxyadenosine-3'-succinate, tea salt
CID 138375999
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[[di(propan-2-yl)amino]-fluorophosphanyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10876541
N-[9-[(2R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[fluoro(hydroxy)phosphinothioyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 11967101

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?
The IUPAC name of [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate (CID 159845353) is [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate is CC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@H](OS(=O)(=O)NC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H](F)[C@@H]2OC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?
The InChIKey is SBQJNAUKXQUNTP-WWEWYQAQSA-N. The full InChI is InChI=1S/C57H54FN11O10S/c1-5-42-34(2)47(56(76-42)69-33-64-46-50(60-31-62-52(46)69)67-54(71)36-17-11-7-12-18-36)79-80(72,73)65-29-43-48(44(58)55(77-43)68-32-63-45-49(59-30-61-51(45)68)66-53(70)35-15-9-6-10-16-35)78-57(37-19-13-8-14-20-37,38-21-25-40(74-3)26-22-38)39-23-27-41(75-4)28-24-39/h6-28,30-34,42-44,47-48,55-56,65H,5,29H2,1-4H3,(H,59,61,66,70)(H,60,62,67,71)/t34-,42-,43-,44-,47-,48-,55-,56-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate?
[(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate has a molecular weight of 1104.19 g/mol, XLogP of 7.96, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyloxolan-3-yl] N-[[(2R,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluorooxolan-2-yl]methyl]sulfamate is sourced from PubChem (CID 159845353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).