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9-[(6aR,8R,9aS)-9-methylselanyl-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-amine

C23H41N5O4SeSi2 — CID 162465120

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC9-[(6aR,8R,9aS)-9-methylselanyl-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-amine
SMILESC[Se]C1[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C23H41N5O4SeSi2/c1-13(2)34(14(3)4)29-10-17-19(31-35(32-34,15(5)6)16(7)8)20(33-9)23(30-17)28-12-27-18-21(24)25-11-26-22(18)28/h11-17,19-20,23H,10H2,1-9H3,(H2,24,25,26)/t17-,19+,20?,23-/m1/s1
InChIKeyODUYQDHXOCNDRH-BVLVASOUSA-N
MW586.74 g/mol
LogP4.80
Rot. Bonds6

About 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine

9-[(6aR,8R,9aS)-9-methylselanyl-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-amine (PubChem CID 162465120) has the molecular formula C23H41N5O4SeSi2 and a molecular weight of 586.74 g/mol. Its IUPAC name is 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine.

Molecular Properties

Compound Name9-[(6aR,8R,9aS)-9-methylselanyl-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-amine
PubChem CID162465120
Molecular FormulaC23H41N5O4SeSi2
Molecular Weight586.74 g/mol
Exact Mass587.19
IUPAC Name9-[(6aR,8R,9aS)-9-methylselanyl-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-amine
SMILESC[Se]C1[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21
InChIInChI=1S/C23H41N5O4SeSi2/c1-13(2)34(14(3)4)29-10-17-19(31-35(32-34,15(5)6)16(7)8)20(33-9)23(30-17)28-12-27-18-21(24)25-11-26-22(18)28/h11-17,19-20,23H,10H2,1-9H3,(H2,24,25,26)/t17-,19+,20?,23-/m1/s1
InChIKeyODUYQDHXOCNDRH-BVLVASOUSA-N
XLogP4.80
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.74
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine?
The IUPAC name of 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine (CID 162465120) is 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine.
What is the SMILES notation for 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine?
The canonical SMILES for 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine is C[Se]C1[C@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1n1cnc2c(N)ncnc21.
What is the InChIKey of 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine?
The InChIKey is ODUYQDHXOCNDRH-BVLVASOUSA-N. The full InChI is InChI=1S/C23H41N5O4SeSi2/c1-13(2)34(14(3)4)29-10-17-19(31-35(32-34,15(5)6)16(7)8)20(33-9)23(30-17)28-12-27-18-21(24)25-11-26-22(18)28/h11-17,19-20,23H,10H2,1-9H3,(H2,24,25,26)/t17-,19+,20?,23-/m1/s1.
What are the key properties of 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine?
9-[(6aR,8R,9aS)-9-methylselanyl-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-amine has a molecular weight of 586.74 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6aR,8R,9aS)-9-methylselanyl-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-amine is sourced from PubChem (CID 162465120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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