[2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate

C42H40N6O6 — CID 53342274

IUPAC[2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate
SMILESCC(=O)Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@@]4(COCc5ccccc5)C[C@@H](C)[C@@H]3[C@@H]4OCc3ccccc3)c2n1
InChIInChI=1S/C42H40N6O6/c1-28-23-42(26-51-24-30-15-7-3-8-16-30)36(52-25-31-17-9-4-10-18-31)34(28)39(54-42)47-27-43-35-37(47)45-40(44-29(2)49)46-38(35)53-41(50)48(32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,27-28,34,36,39H,23-26H2,1-2H3,(H,44,45,46,49)/t28-,34-,36+,39-,42-/m1/s1
InChIKeyREGKXUNKWOJIBL-LXZGKEIQSA-N
MW724.82 g/mol
LogP7.85
Rot. Bonds12

About [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate

[2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate (PubChem CID 53342274) has the molecular formula C42H40N6O6 and a molecular weight of 724.82 g/mol. Its IUPAC name is [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate.

Molecular Properties

Compound Name[2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate
PubChem CID53342274
Molecular FormulaC42H40N6O6
Molecular Weight724.82 g/mol
Exact Mass724.30
IUPAC Name[2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate
SMILESCC(=O)Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@@]4(COCc5ccccc5)C[C@@H](C)[C@@H]3[C@@H]4OCc3ccccc3)c2n1
InChIInChI=1S/C42H40N6O6/c1-28-23-42(26-51-24-30-15-7-3-8-16-30)36(52-25-31-17-9-4-10-18-31)34(28)39(54-42)47-27-43-35-37(47)45-40(44-29(2)49)46-38(35)53-41(50)48(32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,27-28,34,36,39H,23-26H2,1-2H3,(H,44,45,46,49)/t28-,34-,36+,39-,42-/m1/s1
InChIKeyREGKXUNKWOJIBL-LXZGKEIQSA-N
XLogP7.85
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.82
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
CID 170315435
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
[(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,5S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-[bis(4-methoxyphenyl)-phenylmethoxy]oxan-3-yl] acetate
CID 11445830
[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 15546265
[9-[(2R,3S,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 167641246
[9-[(2R,4R,5R)-3,4-dihydroxy-5-propan-2-yloxolan-2-yl]-2-(2-methylpropanoylamino)purin-6-yl] N,N-diphenylcarbamate
CID 157460896
[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-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate
CID 59795740
(1R,3R,4R,7S)-3,7-dimethoxy-5-methyl-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 70790142
[(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
[9-[(1S,2R,4R,6S,8R)-2-[tert-butyl(dimethyl)silyl]oxy-6-trimethylsilyloxy-9-oxatricyclo[4.3.0.02,4]nonan-8-yl]-2-(2-methylpropylamino)purin-6-yl] N,N-diphenylcarbamate
CID 177384790

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate?
The IUPAC name of [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate (CID 53342274) is [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate.
What is the SMILES notation for [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate?
The canonical SMILES for [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate is CC(=O)Nc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@@]4(COCc5ccccc5)C[C@@H](C)[C@@H]3[C@@H]4OCc3ccccc3)c2n1.
What is the InChIKey of [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate?
The InChIKey is REGKXUNKWOJIBL-LXZGKEIQSA-N. The full InChI is InChI=1S/C42H40N6O6/c1-28-23-42(26-51-24-30-15-7-3-8-16-30)36(52-25-31-17-9-4-10-18-31)34(28)39(54-42)47-27-43-35-37(47)45-40(44-29(2)49)46-38(35)53-41(50)48(32-19-11-5-12-20-32)33-21-13-6-14-22-33/h3-22,27-28,34,36,39H,23-26H2,1-2H3,(H,44,45,46,49)/t28-,34-,36+,39-,42-/m1/s1.
What are the key properties of [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate?
[2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate has a molecular weight of 724.82 g/mol, XLogP of 7.85, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-9-[(1R,3R,4R,5R,7S)-5-methyl-7-phenylmethoxy-1-(phenylmethoxymethyl)-2-oxabicyclo[2.2.1]heptan-3-yl]purin-6-yl] N,N-diphenylcarbamate is sourced from PubChem (CID 53342274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).