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

C31H43N5O6Si — CID 153293703

IUPACN-[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
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@](C)(OC3CCCCO3)[C@@H]2O1
InChIInChI=1S/C31H43N5O6Si/c1-29(2,3)43(30(4,5)6)39-17-21-24(42-43)31(7,41-22-15-11-12-16-38-22)28(40-21)36-19-34-23-25(32-18-33-26(23)36)35-27(37)20-13-9-8-10-14-20/h8-10,13-14,18-19,21-22,24,28H,11-12,15-17H2,1-7H3,(H,32,33,35,37)/t21-,22?,24-,28-,31-/m1/s1
InChIKeyWLJFOAFZYHPKQR-MPSGZHIWSA-N
MW609.80 g/mol
LogP5.74
Rot. Bonds5

About 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

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 (PubChem CID 153293703) has the molecular formula C31H43N5O6Si and a molecular weight of 609.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID153293703
Molecular FormulaC31H43N5O6Si
Molecular Weight609.80 g/mol
Exact Mass609.30
IUPAC NameN-[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
SMILESCC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@](C)(OC3CCCCO3)[C@@H]2O1
InChIInChI=1S/C31H43N5O6Si/c1-29(2,3)43(30(4,5)6)39-17-21-24(42-43)31(7,41-22-15-11-12-16-38-22)28(40-21)36-19-34-23-25(32-18-33-26(23)36)35-27(37)20-13-9-8-10-14-20/h8-10,13-14,18-19,21-22,24,28H,11-12,15-17H2,1-7H3,(H,32,33,35,37)/t21-,22?,24-,28-,31-/m1/s1
InChIKeyWLJFOAFZYHPKQR-MPSGZHIWSA-N
XLogP5.74
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.80
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
9-[(4aR,6R,7S)-2,2-ditert-butyl-7-[tert-butyl(dimethyl)silyl]oxy-7-methyl-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxasilin-6-yl]purin-6-amine;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(dichlorophosphoryloxymethyl)-4-methyloxolan-3-ol;(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)-4-methyloxolan-3-ol;N-[9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide;methane;propan-2-yl 2-aminopropanoate;propan-2-yl 2-[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4-methyloxolan-2-yl]methoxy-chlorophosphoryl]amino]propanoate;hydrochloride
CID 160918740
N-[9-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R)-oxolan-2-yl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 127260547
sodium;2-[(6aR,8R,9S,9aR)-8-(6-benzamidopurin-9-yl)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl]ethyl methanesulfonate;N-[9-[(6aR,8R,9S,9aR)-2,2,4,4-tetra(propan-2-yl)spiro[6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocine-9,2'-oxetane]-8-yl]purin-6-yl]benzamide;hydride;oxolane
CID 162238321
N-[9-[(2R,4S,5R)-5-(aminomethyl)-4-[tert-butyl(dimethyl)silyl]oxyoxolan-2-yl]purin-6-yl]benzamide
CID 10434796
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
N-[9-[(1R,2R,4S,5S)-1-[tert-butyl(diphenyl)silyl]oxy-4-[(1S)-1,2-dihydroxyethyl]-5-methyl-3-oxabicyclo[3.1.0]hexan-2-yl]purin-6-yl]benzamide
CID 161197603
N-[9-[(2R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 67717718
N-[9-[(2R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-(methylsulfanylmethoxy)oxolan-2-yl]purin-6-yl]benzamide
CID 166508240
N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 11143769

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si]1(C(C)(C)C)OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@](C)(OC3CCCCO3)[C@@H]2O1.
What is the InChIKey of 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?
The InChIKey is WLJFOAFZYHPKQR-MPSGZHIWSA-N. The full InChI is InChI=1S/C31H43N5O6Si/c1-29(2,3)43(30(4,5)6)39-17-21-24(42-43)31(7,41-22-15-11-12-16-38-22)28(40-21)36-19-34-23-25(32-18-33-26(23)36)35-27(37)20-13-9-8-10-14-20/h8-10,13-14,18-19,21-22,24,28H,11-12,15-17H2,1-7H3,(H,32,33,35,37)/t21-,22?,24-,28-,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 609.80 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153293703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).