[9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate

C50H51N7O10S — CID 166929911

IUPAC[9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
SMILESCOc1ccc(C(OC[C@@]2(CN)O[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(=O)C(C)C)nc43)[C@H](S(C)(=O)=O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C50H51N7O10S/c1-32(2)44(59)54-47-53-43-40(45(55-47)66-48(60)57(36-17-11-7-12-18-36)37-19-13-8-14-20-37)52-31-56(43)46-41(68(5,61)62)42(58)49(29-51,67-46)30-65-50(33-15-9-6-10-16-33,34-21-25-38(63-3)26-22-34)35-23-27-39(64-4)28-24-35/h6-28,31-32,41-42,46,58H,29-30,51H2,1-5H3,(H,53,54,55,59)/t41-,42+,46-,49-/m1/s1
InChIKeyJNHJGYZEUAMQSF-SIXCXCGISA-N
MW942.06 g/mol
LogP6.78
Rot. Bonds16

About [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate

[9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate (PubChem CID 166929911) has the molecular formula C50H51N7O10S and a molecular weight of 942.06 g/mol. Its IUPAC name is [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
PubChem CID166929911
Molecular FormulaC50H51N7O10S
Molecular Weight942.06 g/mol
Exact Mass941.34
IUPAC Name[9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
SMILESCOc1ccc(C(OC[C@@]2(CN)O[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(=O)C(C)C)nc43)[C@H](S(C)(=O)=O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C50H51N7O10S/c1-32(2)44(59)54-47-53-43-40(45(55-47)66-48(60)57(36-17-11-7-12-18-36)37-19-13-8-14-20-37)52-31-56(43)46-41(68(5,61)62)42(58)49(29-51,67-46)30-65-50(33-15-9-6-10-16-33,34-21-25-38(63-3)26-22-34)35-23-27-39(64-4)28-24-35/h6-28,31-32,41-42,46,58H,29-30,51H2,1-5H3,(H,53,54,55,59)/t41-,42+,46-,49-/m1/s1
InChIKeyJNHJGYZEUAMQSF-SIXCXCGISA-N
XLogP6.78
TPSA219.55 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.06
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate with MolForge

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Related Compounds

[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 157460896
[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246
[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 15546265
[(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate
CID 11445830
[9-[(2R,3S,4R,5R)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] 2,2-diphenylacetate
CID 155643437
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-[tri(propan-2-yl)silyloxymethoxy]oxolan-2-yl]-2-[(2-methoxyacetyl)amino]purin-6-yl]-2-methylpropanamide
CID 101377933
[9-[(2R,5R)-5-(hydroxymethyl)-4-[(2,4,6-trimethoxyphenyl)methylsulfanylmethoxy]oxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 169132159
[(1R,3S,5S)-5-(2,2-dimethylpropanoyloxy)-3-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-2-methylidene-1-(trifluoromethylsulfonyloxymethyl)cyclopentyl]methyl 2,2-dimethylpropanoate
CID 156903609
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-(2-tritylsulfanylethoxy)oxolan-2-yl]purin-6-yl]-2-methylpropanamide
CID 11320559

Frequently Asked Questions

What is the IUPAC name of [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
The IUPAC name of [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate (CID 166929911) is [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
The canonical SMILES for [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate is COc1ccc(C(OC[C@@]2(CN)O[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(=O)C(C)C)nc43)[C@H](S(C)(=O)=O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
The InChIKey is JNHJGYZEUAMQSF-SIXCXCGISA-N. The full InChI is InChI=1S/C50H51N7O10S/c1-32(2)44(59)54-47-53-43-40(45(55-47)66-48(60)57(36-17-11-7-12-18-36)37-19-13-8-14-20-37)52-31-56(43)46-41(68(5,61)62)42(58)49(29-51,67-46)30-65-50(33-15-9-6-10-16-33,34-21-25-38(63-3)26-22-34)35-23-27-39(64-4)28-24-35/h6-28,31-32,41-42,46,58H,29-30,51H2,1-5H3,(H,53,54,55,59)/t41-,42+,46-,49-/m1/s1.
What are the key properties of [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate?
[9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate has a molecular weight of 942.06 g/mol, XLogP of 6.78, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[(2R,3R,4R,5R)-5-(aminomethyl)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxy-3-methylsulfonyloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 166929911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).