[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

C39H54N6O5Si2 — CID 177384790

IUPAC[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
SMILESCC(C)CNc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@H]3C[C@@]4(O[Si](C)(C)C)C[C@H]5C[C@]5(O[Si](C)(C)C(C)(C)C)[C@H]4O3)c2n1
InChIInChI=1S/C39H54N6O5Si2/c1-26(2)24-40-35-42-32-31(33(43-35)48-36(46)45(28-17-13-11-14-18-28)29-19-15-12-16-20-29)41-25-44(32)30-23-38(49-51(6,7)8)21-27-22-39(27,34(38)47-30)50-52(9,10)37(3,4)5/h11-20,25-27,30,34H,21-24H2,1-10H3,(H,40,42,43)/t27-,30+,34-,38-,39+/m0/s1
InChIKeyVJWFZIASKFLJPO-YKWVXTFHSA-N
MW743.07 g/mol
LogP9.29
Rot. Bonds11

About [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

[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 (PubChem CID 177384790) has the molecular formula C39H54N6O5Si2 and a molecular weight of 743.07 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID177384790
Molecular FormulaC39H54N6O5Si2
Molecular Weight743.07 g/mol
Exact Mass742.37
IUPAC Name[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
SMILESCC(C)CNc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@H]3C[C@@]4(O[Si](C)(C)C)C[C@H]5C[C@]5(O[Si](C)(C)C(C)(C)C)[C@H]4O3)c2n1
InChIInChI=1S/C39H54N6O5Si2/c1-26(2)24-40-35-42-32-31(33(43-35)48-36(46)45(28-17-13-11-14-18-28)29-19-15-12-16-20-29)41-25-44(32)30-23-38(49-51(6,7)8)21-27-22-39(27,34(38)47-30)50-52(9,10)37(3,4)5/h11-20,25-27,30,34H,21-24H2,1-10H3,(H,40,42,43)/t27-,30+,34-,38-,39+/m0/s1
InChIKeyVJWFZIASKFLJPO-YKWVXTFHSA-N
XLogP9.29
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.07
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

[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
[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
[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
[(2R,3R,4R,5R)-5-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-3,4-diacetyloxy-5-deuteriooxolan-2-yl]methyl acetate
CID 11802340
[(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)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-ethyl-4-(2-propoxyethyl)oxolan-3-yl] acetate
CID 170315435
[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
[(2R,3S,5R)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-5-(diethoxyphosphorylmethoxy)oxolan-3-yl] benzoate
CID 59795740
[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-2-(2-methylpropylamino)purin-6-yl] 2,4,6-tri(propan-2-yl)benzenesulfonate
CID 11147198
[(2R,3R,4S)-2-[2-acetamido-6-(diphenylcarbamoyloxy)purin-9-yl]-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 15546265

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)CNc1nc(OC(=O)N(c2ccccc2)c2ccccc2)c2ncn([C@H]3C[C@@]4(O[Si](C)(C)C)C[C@H]5C[C@]5(O[Si](C)(C)C(C)(C)C)[C@H]4O3)c2n1.
What is the InChIKey of [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?
The InChIKey is VJWFZIASKFLJPO-YKWVXTFHSA-N. The full InChI is InChI=1S/C39H54N6O5Si2/c1-26(2)24-40-35-42-32-31(33(43-35)48-36(46)45(28-17-13-11-14-18-28)29-19-15-12-16-20-29)41-25-44(32)30-23-38(49-51(6,7)8)21-27-22-39(27,34(38)47-30)50-52(9,10)37(3,4)5/h11-20,25-27,30,34H,21-24H2,1-10H3,(H,40,42,43)/t27-,30+,34-,38-,39+/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 743.07 g/mol, XLogP of 9.29, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 177384790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).