[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate

C47H42N6O8 — CID 15546265

IUPAC[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2CO[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(C)=O)nc43)[C@@H]2OC(C)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H42N6O8/c1-31(54)49-45-50-42-40(43(51-45)61-46(56)53(37-20-12-6-13-21-37)38-22-14-7-15-23-38)48-30-52(42)44-41(60-32(2)55)33(28-58-44)29-59-47(34-16-8-4-9-17-34,35-18-10-5-11-19-35)36-24-26-39(57-3)27-25-36/h4-27,30,33,41,44H,28-29H2,1-3H3,(H,49,50,51,54)/t33-,41-,44-/m1/s1
InChIKeyPIKMUNKJVTTYIC-TZUBOTLNSA-N
MW818.89 g/mol
LogP8.22
Rot. Bonds13

About [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate

[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate (PubChem CID 15546265) has the molecular formula C47H42N6O8 and a molecular weight of 818.89 g/mol. Its IUPAC name is [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
PubChem CID15546265
Molecular FormulaC47H42N6O8
Molecular Weight818.89 g/mol
Exact Mass818.31
IUPAC Name[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
SMILESCOc1ccc(C(OC[C@H]2CO[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(C)=O)nc43)[C@@H]2OC(C)=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H42N6O8/c1-31(54)49-45-50-42-40(43(51-45)61-46(56)53(37-20-12-6-13-21-37)38-22-14-7-15-23-38)48-30-52(42)44-41(60-32(2)55)33(28-58-44)29-59-47(34-16-8-4-9-17-34,35-18-10-5-11-19-35)36-24-26-39(57-3)27-25-36/h4-27,30,33,41,44H,28-29H2,1-3H3,(H,49,50,51,54)/t33-,41-,44-/m1/s1
InChIKeyPIKMUNKJVTTYIC-TZUBOTLNSA-N
XLogP8.22
TPSA156.23 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.89
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate
CID 11445830
[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 4979330
[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate
CID 11802340
[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
CID 170315435
[(2S,3R,4S)-2-acetyloxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 23244298
[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
[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate
CID 11607084
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
2-amino-9-[(2R,3R,4S)-3-hydroxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-1H-purin-6-one
CID 135753569
[(2R,3S,4R,5R)-5-[2-[acetyl-[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]amino]-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 10629573
[(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate
CID 59795740
[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate (CID 15546265) is [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate is COc1ccc(C(OC[C@H]2CO[C@@H](n3cnc4c(OC(=O)N(c5ccccc5)c5ccccc5)nc(NC(C)=O)nc43)[C@@H]2OC(C)=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate?
The InChIKey is PIKMUNKJVTTYIC-TZUBOTLNSA-N. The full InChI is InChI=1S/C47H42N6O8/c1-31(54)49-45-50-42-40(43(51-45)61-46(56)53(37-20-12-6-13-21-37)38-22-14-7-15-23-38)48-30-52(42)44-41(60-32(2)55)33(28-58-44)29-59-47(34-16-8-4-9-17-34,35-18-10-5-11-19-35)36-24-26-39(57-3)27-25-36/h4-27,30,33,41,44H,28-29H2,1-3H3,(H,49,50,51,54)/t33-,41-,44-/m1/s1.
What are the key properties of [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate?
[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate has a molecular weight of 818.89 g/mol, XLogP of 8.22, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate is sourced from PubChem (CID 15546265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).