N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide

C54H68N10O10Si2 — CID 101087083

IUPACN-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
SMILESCC[Si](CC)(CC)OC[C@H]1O[C@@H](n2c(C#C[C@@H](O[Si](CC)(CC)CC)[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)nc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C54H68N10O10Si2/c1-11-75(12-2,13-3)67-29-36-41-43(72-53(7,8)70-41)52(68-36)64-37(60-39-46(56-31-58-48(39)64)62-50(66)34-25-21-18-22-26-34)28-27-35(74-76(14-4,15-5)16-6)40-42-44(73-54(9,10)71-42)51(69-40)63-32-59-38-45(55-30-57-47(38)63)61-49(65)33-23-19-17-20-24-33/h17-26,30-32,35-36,40-44,51-52H,11-16,29H2,1-10H3,(H,55,57,61,65)(H,56,58,62,66)/t35-,36-,40-,41-,42-,43-,44-,51-,52-/m1/s1
InChIKeyWDGZGUVPPMZHII-UYFRQBHNSA-N
MW1073.37 g/mol
LogP8.77
Rot. Bonds18

About N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide

N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide (PubChem CID 101087083) has the molecular formula C54H68N10O10Si2 and a molecular weight of 1073.37 g/mol. Its IUPAC name is N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
PubChem CID101087083
Molecular FormulaC54H68N10O10Si2
Molecular Weight1073.37 g/mol
Exact Mass1072.47
IUPAC NameN-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
SMILESCC[Si](CC)(CC)OC[C@H]1O[C@@H](n2c(C#C[C@@H](O[Si](CC)(CC)CC)[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)nc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C54H68N10O10Si2/c1-11-75(12-2,13-3)67-29-36-41-43(72-53(7,8)70-41)52(68-36)64-37(60-39-46(56-31-58-48(39)64)62-50(66)34-25-21-18-22-26-34)28-27-35(74-76(14-4,15-5)16-6)40-42-44(73-54(9,10)71-42)51(69-40)63-32-59-38-45(55-30-57-47(38)63)61-49(65)33-23-19-17-20-24-33/h17-26,30-32,35-36,40-44,51-52H,11-16,29H2,1-10H3,(H,55,57,61,65)(H,56,58,62,66)/t35-,36-,40-,41-,42-,43-,44-,51-,52-/m1/s1
InChIKeyWDGZGUVPPMZHII-UYFRQBHNSA-N
XLogP8.77
TPSA219.24 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.37
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[8-[(3R)-3-[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-3-triethylsilyloxyprop-1-ynyl]-9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 101087085
N-[9-[(4R,6R,6aS)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 160770893
N-[2-[[(4R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-ethylamino]phenyl]benzamide
CID 71202465
N-[9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-bromopurin-6-yl]benzamide
CID 15509541
N-[9-[(4R,6R,6aS)-6-(azidomethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 153308261
N-[9-[(3aR,4R,6S,6aS)-6-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 122482841
N-[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-4-bromobenzamide
CID 67164793
N-[9-[(3aR,4R,6R,6aR)-6-(1,7-diazaspiro[3.4]octan-1-ylmethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 130418827
2-[[2,2-dimethyl-4-[6-(phenylcarbamoylamino)purin-9-yl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]benzoic acid
CID 11341793
tert-butyl 7-[[(3aR,4R,6R,6aR)-4-(6-benzamidopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 130419101
1-[9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-3-phenylurea
CID 67150697
N-[(1R,13R,14R,18R)-16,16-dimethyl-11,15,17,19-tetraoxa-2,4,6,9-tetrazapentacyclo[11.5.1.02,10.03,8.014,18]nonadeca-3,5,7,9-tetraen-7-yl]benzamide
CID 15596151

Frequently Asked Questions

What is the IUPAC name of N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide (CID 101087083) is N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide is CC[Si](CC)(CC)OC[C@H]1O[C@@H](n2c(C#C[C@@H](O[Si](CC)(CC)CC)[C@H]3O[C@@H](n4cnc5c(NC(=O)c6ccccc6)ncnc54)[C@@H]4OC(C)(C)O[C@@H]43)nc3c(NC(=O)c4ccccc4)ncnc32)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
The InChIKey is WDGZGUVPPMZHII-UYFRQBHNSA-N. The full InChI is InChI=1S/C54H68N10O10Si2/c1-11-75(12-2,13-3)67-29-36-41-43(72-53(7,8)70-41)52(68-36)64-37(60-39-46(56-31-58-48(39)64)62-50(66)34-25-21-18-22-26-34)28-27-35(74-76(14-4,15-5)16-6)40-42-44(73-54(9,10)71-42)51(69-40)63-32-59-38-45(55-30-57-47(38)63)61-49(65)33-23-19-17-20-24-33/h17-26,30-32,35-36,40-44,51-52H,11-16,29H2,1-10H3,(H,55,57,61,65)(H,56,58,62,66)/t35-,36-,40-,41-,42-,43-,44-,51-,52-/m1/s1.
What are the key properties of N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide?
N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide has a molecular weight of 1073.37 g/mol, XLogP of 8.77, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(3aR,4R,6S,6aR)-6-[(1R)-3-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(triethylsilyloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-benzamidopurin-8-yl]-1-triethylsilyloxyprop-2-ynyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide is sourced from PubChem (CID 101087083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).