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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine

C48H60ClN5O8Si — CID 10898253

IUPAC9-[(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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine
SMILES[H]/N=c1\c2nc(Cl)n([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c2ncn1[C@@H]1C[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C48H60ClN5O8Si/c1-45(2,3)63(9,10)57-27-35-39-40(62-47(6,7)61-39)43(58-35)54-42-36(52-44(54)49)41(50)53(28-51-42)34-25-29(37-38(34)60-46(4,5)59-37)26-56-48(30-17-13-11-14-18-30,31-19-15-12-16-20-31)32-21-23-33(55-8)24-22-32/h11-24,28-29,34-35,37-40,43,50H,25-27H2,1-10H3/b50-41+/t29-,34-,35-,37-,38+,39-,40-,43-/m1/s1
InChIKeyHOXBCBJYQBFGQJ-UGIIHMIASA-N
MW898.57 g/mol
LogP8.90
Rot. Bonds12

About 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine

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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine (PubChem CID 10898253) has the molecular formula C48H60ClN5O8Si and a molecular weight of 898.57 g/mol. Its IUPAC name is 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine.

Molecular Properties

Compound Name9-[(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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine
PubChem CID10898253
Molecular FormulaC48H60ClN5O8Si
Molecular Weight898.57 g/mol
Exact Mass897.39
IUPAC Name9-[(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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine
SMILES[H]/N=c1\c2nc(Cl)n([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c2ncn1[C@@H]1C[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C48H60ClN5O8Si/c1-45(2,3)63(9,10)57-27-35-39-40(62-47(6,7)61-39)43(58-35)54-42-36(52-44(54)49)41(50)53(28-51-42)34-25-29(37-38(34)60-46(4,5)59-37)26-56-48(30-17-13-11-14-18-30,31-19-15-12-16-20-31)32-21-23-33(55-8)24-22-32/h11-24,28-29,34-35,37-40,43,50H,25-27H2,1-10H3/b50-41+/t29-,34-,35-,37-,38+,39-,40-,43-/m1/s1
InChIKeyHOXBCBJYQBFGQJ-UGIIHMIASA-N
XLogP8.90
TPSA133.33 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.57
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine with MolForge

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Related Compounds

[(3aS,4R,6R,6aR)-4-[9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phosphonooxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-chloro-6-(2,2,2-trichloroacetyl)iminopurin-1-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 101029771
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-iodopurin-6-amine
CID 10794610
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
[(3aS,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 140776531
9-[(3aR,4S,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 136811101
9-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]purin-6-amine
CID 22297996
N-[9-[(3aR,4R,6R,6aR)-6-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-8-[[(3aS,4R,6R,6aS)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]oxy]purin-6-yl]benzamide
CID 11829101
3-[(2R,3R,4S,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyoxolan-2-yl]-6H-imidazo[4,5-d]pyridazin-7-one
CID 140856538
7-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-3H-imidazo[4,5-d]triazin-4-one
CID 135466907
[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 44626945
[(3aS,4R,6R,6aR)-4-(2,4-dichloro-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 174041992
9-[(2R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]-2-fluoropurin-6-amine
CID 174058210

Frequently Asked Questions

What is the IUPAC name of 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine?
The IUPAC name of 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine (CID 10898253) is 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine.
What is the SMILES notation for 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine?
The canonical SMILES for 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine is [H]/N=c1\c2nc(Cl)n([C@@H]3O[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]4OC(C)(C)O[C@H]43)c2ncn1[C@@H]1C[C@H](COC(c2ccccc2)(c2ccccc2)c2ccc(OC)cc2)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine?
The InChIKey is HOXBCBJYQBFGQJ-UGIIHMIASA-N. The full InChI is InChI=1S/C48H60ClN5O8Si/c1-45(2,3)63(9,10)57-27-35-39-40(62-47(6,7)61-39)43(58-35)54-42-36(52-44(54)49)41(50)53(28-51-42)34-25-29(37-38(34)60-46(4,5)59-37)26-56-48(30-17-13-11-14-18-30,31-19-15-12-16-20-31)32-21-23-33(55-8)24-22-32/h11-24,28-29,34-35,37-40,43,50H,25-27H2,1-10H3/b50-41+/t29-,34-,35-,37-,38+,39-,40-,43-/m1/s1.
What are the key properties of 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine?
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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine has a molecular weight of 898.57 g/mol, XLogP of 8.90, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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]-1-[(3aS,4R,6R,6aR)-6-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-8-chloropurin-6-imine is sourced from PubChem (CID 10898253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).