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

C47H64N10O9Si2 — CID 101087085

IUPACN-[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
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(N)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/C47H64N10O9Si2/c1-11-67(12-2,13-3)59-24-30-35-37(64-46(7,8)62-35)45(60-30)57-31(54-33-40(50-26-52-42(33)57)55-43(58)28-20-18-17-19-21-28)23-22-29(66-68(14-4,15-5)16-6)34-36-38(65-47(9,10)63-36)44(61-34)56-27-53-32-39(48)49-25-51-41(32)56/h17-21,25-27,29-30,34-38,44-45H,11-16,24H2,1-10H3,(H2,48,49,51)(H,50,52,55,58)/t29-,30-,34-,35-,36-,37-,38-,44-,45-/m1/s1
InChIKeyFVHRAUCCAXAYTG-OBXZZFTGSA-N
MW969.26 g/mol
LogP7.10
Rot. Bonds16

About 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

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 (PubChem CID 101087085) has the molecular formula C47H64N10O9Si2 and a molecular weight of 969.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID101087085
Molecular FormulaC47H64N10O9Si2
Molecular Weight969.26 g/mol
Exact Mass968.44
IUPAC NameN-[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
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(N)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/C47H64N10O9Si2/c1-11-67(12-2,13-3)59-24-30-35-37(64-46(7,8)62-35)45(60-30)57-31(54-33-40(50-26-52-42(33)57)55-43(58)28-20-18-17-19-21-28)23-22-29(66-68(14-4,15-5)16-6)34-36-38(65-47(9,10)63-36)44(61-34)56-27-53-32-39(48)49-25-51-41(32)56/h17-21,25-27,29-30,34-38,44-45H,11-16,24H2,1-10H3,(H2,48,49,51)(H,50,52,55,58)/t29-,30-,34-,35-,36-,37-,38-,44-,45-/m1/s1
InChIKeyFVHRAUCCAXAYTG-OBXZZFTGSA-N
XLogP7.10
TPSA216.16 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.26
LogP ≤ 57.10
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-[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 with MolForge

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Related Compounds

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
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-[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-[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-[(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
[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl N-[(E)-benzylideneamino]carbamate
CID 10527663
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-[[1-[3-[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxypropyl]triazol-4-yl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]benzamide
CID 24766815
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[(4R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 4-formylbenzoate
CID 59824666
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(phenoxymethyl)oxolane-3,4-diol
CID 158611587
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(N)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-[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?
The InChIKey is FVHRAUCCAXAYTG-OBXZZFTGSA-N. The full InChI is InChI=1S/C47H64N10O9Si2/c1-11-67(12-2,13-3)59-24-30-35-37(64-46(7,8)62-35)45(60-30)57-31(54-33-40(50-26-52-42(33)57)55-43(58)28-20-18-17-19-21-28)23-22-29(66-68(14-4,15-5)16-6)34-36-38(65-47(9,10)63-36)44(61-34)56-27-53-32-39(48)49-25-51-41(32)56/h17-21,25-27,29-30,34-38,44-45H,11-16,24H2,1-10H3,(H2,48,49,51)(H,50,52,55,58)/t29-,30-,34-,35-,36-,37-,38-,44-,45-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 969.26 g/mol, XLogP of 7.10, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101087085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).