9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one

C26H49N5O6Si2 — CID 140539430

IUPAC9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one
SMILESCC(C)C/N=C1\NC(=O)C2N=CN([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]4C3O)C2N1
InChIInChI=1S/C26H49N5O6Si2/c1-14(2)11-27-26-29-23-20(24(33)30-26)28-13-31(23)25-21(32)22-19(35-25)12-34-38(15(3)4,16(5)6)37-39(36-22,17(7)8)18(9)10/h13-23,25,32H,11-12H2,1-10H3,(H2,27,29,30,33)/t19-,20?,21?,22+,23?,25-/m1/s1
InChIKeyYXKANCMASUOSCK-NFDUJLLFSA-N
MW583.88 g/mol
LogP2.80
Rot. Bonds7

About 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one

9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one (PubChem CID 140539430) has the molecular formula C26H49N5O6Si2 and a molecular weight of 583.88 g/mol. Its IUPAC name is 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one.

Molecular Properties

Compound Name9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one
PubChem CID140539430
Molecular FormulaC26H49N5O6Si2
Molecular Weight583.88 g/mol
Exact Mass583.32
IUPAC Name9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one
SMILESCC(C)C/N=C1\NC(=O)C2N=CN([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]4C3O)C2N1
InChIInChI=1S/C26H49N5O6Si2/c1-14(2)11-27-26-29-23-20(24(33)30-26)28-13-31(23)25-21(32)22-19(35-25)12-34-38(15(3)4,16(5)6)37-39(36-22,17(7)8)18(9)10/h13-23,25,32H,11-12H2,1-10H3,(H2,27,29,30,33)/t19-,20?,21?,22+,23?,25-/m1/s1
InChIKeyYXKANCMASUOSCK-NFDUJLLFSA-N
XLogP2.80
TPSA126.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.88
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one?
The IUPAC name of 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one (CID 140539430) is 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one.
What is the SMILES notation for 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one?
The canonical SMILES for 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one is CC(C)C/N=C1\NC(=O)C2N=CN([C@@H]3O[C@@H]4CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)O[C@@H]4C3O)C2N1.
What is the InChIKey of 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one?
The InChIKey is YXKANCMASUOSCK-NFDUJLLFSA-N. The full InChI is InChI=1S/C26H49N5O6Si2/c1-14(2)11-27-26-29-23-20(24(33)30-26)28-13-31(23)25-21(32)22-19(35-25)12-34-38(15(3)4,16(5)6)37-39(36-22,17(7)8)18(9)10/h13-23,25,32H,11-12H2,1-10H3,(H2,27,29,30,33)/t19-,20?,21?,22+,23?,25-/m1/s1.
What are the key properties of 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one?
9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one has a molecular weight of 583.88 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6aR,8R,9aR)-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]-2-(2-methylpropylimino)-4,5-dihydro-3H-purin-6-one is sourced from PubChem (CID 140539430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).