9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine

C37H36ClN5O4 — CID 118012854

IUPAC9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
SMILESC#C[C@@]12OC(C)(C)O[C@@H]1[C@](CC)(CCl)OC2n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21
InChIInChI=1S/C37H36ClN5O4/c1-6-35(22-38)32-36(7-2,47-34(3,4)45-32)33(46-35)43-24-41-29-30(39-23-40-31(29)43)42-37(25-14-10-8-11-15-25,26-16-12-9-13-17-26)27-18-20-28(44-5)21-19-27/h2,8-21,23-24,32-33H,6,22H2,1,3-5H3,(H,39,40,42)/t32-,33?,35+,36-/m1/s1
InChIKeyMZBODHZHUZKTRI-JPTOXURKSA-N
MW650.18 g/mol
LogP6.68
Rot. Bonds9

About 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine

9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine (PubChem CID 118012854) has the molecular formula C37H36ClN5O4 and a molecular weight of 650.18 g/mol. Its IUPAC name is 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine.

Molecular Properties

Compound Name9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
PubChem CID118012854
Molecular FormulaC37H36ClN5O4
Molecular Weight650.18 g/mol
Exact Mass649.25
IUPAC Name9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
SMILESC#C[C@@]12OC(C)(C)O[C@@H]1[C@](CC)(CCl)OC2n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21
InChIInChI=1S/C37H36ClN5O4/c1-6-35(22-38)32-36(7-2,47-34(3,4)45-32)33(46-35)43-24-41-29-30(39-23-40-31(29)43)42-37(25-14-10-8-11-15-25,26-16-12-9-13-17-26)27-18-20-28(44-5)21-19-27/h2,8-21,23-24,32-33H,6,22H2,1,3-5H3,(H,39,40,42)/t32-,33?,35+,36-/m1/s1
InChIKeyMZBODHZHUZKTRI-JPTOXURKSA-N
XLogP6.68
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.18
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine with MolForge

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Related Compounds

9-[(2R,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 59637536
(2S,3S,5R)-2-(hydroxymethyl)-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21338227
[(3aR,4R,6R,6aR)-2,2,3a-trimethyl-4-[6-(tritylamino)purin-9-yl]-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol
CID 176613254
(2S,3S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2-ethyl-4-ethynyl-2,4-difluorooxolan-3-ol
CID 90251506
9-[(2R,4S,5R)-5-ethyl-4-fluoro-3-[(4-methoxyphenyl)methoxy]oxolan-2-yl]-N-tritylpurin-6-amine
CID 159359412
[(3aR,4R,6R,6aR)-3a-ethynyl-4-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-3a-ethynyl-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methanol;9-[(3aR,4R,6R,6aR)-6-ethyl-3a-ethynyl-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine;9-[(3aR,4R,6R,6aR)-6-ethyl-3a-ethynyl-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]purin-6-amine;(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-3-ethynyl-5-(hydroxymethyl)oxolane-3,4-diol;[(3S,4R,5R)-3-benzoyloxy-5-ethyl-3-ethynyl-4-methyloxolan-2-yl] benzoate;[(2R,3S,4R,5R)-2-(6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate
CID 161247440
9-[(2R,3R,4R,5R)-4-azido-3-ethoxy-5-ethyloxolan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 158524872
9-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine
CID 58657746
(2R,3S,5R)-4-(dimethylamino)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]oxolan-3-ol
CID 21145699
(2R,3S,5R)-2-[1-hydroxy-2-(4-methoxyphenyl)-2,2-diphenylethyl]-5-[6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-(methylamino)oxolan-3-ol
CID 21145695
(2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249624
(2S,4R,5R)-5-[6-ethoxy-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-4-ethynyl-2,4-difluoro-2-(hydroxymethyl)oxolan-3-ol
CID 118019528

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The IUPAC name of 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine (CID 118012854) is 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine.
What is the SMILES notation for 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The canonical SMILES for 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine is C#C[C@@]12OC(C)(C)O[C@@H]1[C@](CC)(CCl)OC2n1cnc2c(NC(c3ccccc3)(c3ccccc3)c3ccc(OC)cc3)ncnc21.
What is the InChIKey of 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
The InChIKey is MZBODHZHUZKTRI-JPTOXURKSA-N. The full InChI is InChI=1S/C37H36ClN5O4/c1-6-35(22-38)32-36(7-2,47-34(3,4)45-32)33(46-35)43-24-41-29-30(39-23-40-31(29)43)42-37(25-14-10-8-11-15-25,26-16-12-9-13-17-26)27-18-20-28(44-5)21-19-27/h2,8-21,23-24,32-33H,6,22H2,1,3-5H3,(H,39,40,42)/t32-,33?,35+,36-/m1/s1.
What are the key properties of 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine?
9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine has a molecular weight of 650.18 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,6R,6aS)-6-(chloromethyl)-6-ethyl-3a-ethynyl-2,2-dimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-4-yl]-N-[(4-methoxyphenyl)-diphenylmethyl]purin-6-amine is sourced from PubChem (CID 118012854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).