N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide

C22H32N6O5Si — CID 123487610

IUPACN-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide
SMILESC=C1C2O[Si](C(C)C)(C(C)C)OOCC2OC1n1cnc2c(N3CCC3)nc(NC(C)=O)nc21
InChIInChI=1S/C22H32N6O5Si/c1-12(2)34(13(3)4)32-18-14(5)21(31-16(18)10-30-33-34)28-11-23-17-19(27-8-7-9-27)25-22(24-15(6)29)26-20(17)28/h11-13,16,18,21H,5,7-10H2,1-4,6H3,(H,24,25,26,29)
InChIKeyOILJGJMJYIZZNI-UHFFFAOYSA-N
MW488.62 g/mol
LogP3.06
Rot. Bonds5

About N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide

N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide (PubChem CID 123487610) has the molecular formula C22H32N6O5Si and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide
PubChem CID123487610
Molecular FormulaC22H32N6O5Si
Molecular Weight488.62 g/mol
Exact Mass488.22
IUPAC NameN-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide
SMILESC=C1C2O[Si](C(C)C)(C(C)C)OOCC2OC1n1cnc2c(N3CCC3)nc(NC(C)=O)nc21
InChIInChI=1S/C22H32N6O5Si/c1-12(2)34(13(3)4)32-18-14(5)21(31-16(18)10-30-33-34)28-11-23-17-19(27-8-7-9-27)25-22(24-15(6)29)26-20(17)28/h11-13,16,18,21H,5,7-10H2,1-4,6H3,(H,24,25,26,29)
InChIKeyOILJGJMJYIZZNI-UHFFFAOYSA-N
XLogP3.06
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-(azetidin-1-yl)purin-2-yl]acetamide
CID 90194732
N-[1-[(6aR,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-2-oxopyrimidin-4-yl]acetamide
CID 90196559
N-[9-[(6aR,8R,9aS)-9-methylidene-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]purin-6-yl]-4-methoxy-N-(4-methoxybenzoyl)benzamide
CID 159969530
ethane;N-[9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-yl]-2-methylpropanamide
CID 145444547
N-[9-[(6aR,8R,9R)-9-(acetylcarbamoylamino)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-ethoxypurin-2-yl]acetamide
CID 90194708
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]-6-chloropurin-2-yl]-2-methylpropanamide;N-[9-[(6aR,8R,9S,9aR)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide;N-[9-[(6aR,8R,9aR)-9-oxo-2,2,4,4-tetra(propan-2-yl)-6a,9a-dihydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide
CID 159089112
N-[9-[(6aR,8R,9S)-2,2,4,4-tetra(propan-2-yl)-9-trimethylsilyloxy-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide
CID 166015859
N-[9-[(2R,4S,5S)-4,5-dihydroxyoxolan-2-yl]-6-[(4-iodophenyl)methoxy]purin-2-yl]acetamide
CID 10673300
[2-acetamido-9-[(1R,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,3-dihydro-2-benzofuran-1-yl]purin-6-yl] N,N-diphenylcarbamate
CID 11607084
N-[9-[(4aR,7R,7aR)-2,2-ditert-butyl-7-methoxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxasilin-6-yl]-2-(2-methylpropanoylamino)purin-6-yl]-2-methylpropanamide
CID 91154402
N-[9-[(6aR,8R,9R)-9-fluoro-2,2,4,4-tetra(propan-2-yl)-9-(2-trimethylsilylethynyl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]-6-chloropurin-2-yl]-2-methylpropanamide
CID 166015837
2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol
CID 134176318

Frequently Asked Questions

What is the IUPAC name of N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide?
The IUPAC name of N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide (CID 123487610) is N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide.
What is the SMILES notation for N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide?
The canonical SMILES for N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide is C=C1C2O[Si](C(C)C)(C(C)C)OOCC2OC1n1cnc2c(N3CCC3)nc(NC(C)=O)nc21.
What is the InChIKey of N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide?
The InChIKey is OILJGJMJYIZZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O5Si/c1-12(2)34(13(3)4)32-18-14(5)21(31-16(18)10-30-33-34)28-11-23-17-19(27-8-7-9-27)25-22(24-15(6)29)26-20(17)28/h11-13,16,18,21H,5,7-10H2,1-4,6H3,(H,24,25,26,29).
What are the key properties of N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide?
N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide has a molecular weight of 488.62 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(azetidin-1-yl)-9-[8-methylidene-2,2-di(propan-2-yl)-5a,8a-dihydro-5H-furo[3,2-e][1,2,4,3]trioxasilepin-7-yl]purin-2-yl]acetamide is sourced from PubChem (CID 123487610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).