N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide

C25H33N5O3SSi — CID 10885729

IUPACN-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2S[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O1
InChIInChI=1S/C25H33N5O3SSi/c1-24(2,3)35(25(4,5)6)32-13-18-17(33-35)12-19(34-18)30-15-28-20-21(26-14-27-22(20)30)29-23(31)16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13H2,1-6H3,(H,26,27,29,31)/t17-,18+,19+/m0/s1
InChIKeyGYTZIWCZZGOELS-IPMKNSEASA-N
MW511.72 g/mol
LogP5.54
Rot. Bonds3

About N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide

N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide (PubChem CID 10885729) has the molecular formula C25H33N5O3SSi and a molecular weight of 511.72 g/mol. Its IUPAC name is N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide
PubChem CID10885729
Molecular FormulaC25H33N5O3SSi
Molecular Weight511.72 g/mol
Exact Mass511.21
IUPAC NameN-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2S[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O1
InChIInChI=1S/C25H33N5O3SSi/c1-24(2,3)35(25(4,5)6)32-13-18-17(33-35)12-19(34-18)30-15-28-20-21(26-14-27-22(20)30)29-23(31)16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13H2,1-6H3,(H,26,27,29,31)/t17-,18+,19+/m0/s1
InChIKeyGYTZIWCZZGOELS-IPMKNSEASA-N
XLogP5.54
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.72
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide with MolForge

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Related Compounds

N-[9-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-thieno[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 11692964
N-[9-[(4aR,6R,7R,7aR)-2,2-ditert-butyl-7-methyl-7-(oxan-2-yloxy)-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide
CID 153293703
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide
CID 160576007
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
N-[9-[(6aR,8R,9R,9aS)-9-(hydroxymethyl)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 53356168
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(6aR,8R,9R,9aS)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]benzamide
CID 11169469
N-[9-[3-methoxy-5-(methoxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 90911609
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769
N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679

Frequently Asked Questions

What is the IUPAC name of N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide (CID 10885729) is N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2S[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O1.
What is the InChIKey of N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide?
The InChIKey is GYTZIWCZZGOELS-IPMKNSEASA-N. The full InChI is InChI=1S/C25H33N5O3SSi/c1-24(2,3)35(25(4,5)6)32-13-18-17(33-35)12-19(34-18)30-15-28-20-21(26-14-27-22(20)30)29-23(31)16-10-8-7-9-11-16/h7-11,14-15,17-19H,12-13H2,1-6H3,(H,26,27,29,31)/t17-,18+,19+/m0/s1.
What are the key properties of N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide?
N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide has a molecular weight of 511.72 g/mol, XLogP of 5.54, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(4aR,6R,7aS)-2,2-ditert-butyl-4a,6,7,7a-tetrahydro-4H-thieno[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-yl]benzamide is sourced from PubChem (CID 10885729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).