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-methylimino-4,5-dihydro-3H-purin-6-one

C23H43N5O6Si2 — CID 136651018

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-methylimino-4,5-dihydro-3H-purin-6-one
SMILESC/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/C23H43N5O6Si2/c1-12(2)35(13(3)4)31-10-16-19(33-36(34-35,14(5)6)15(7)8)18(29)22(32-16)28-11-25-17-20(28)26-23(24-9)27-21(17)30/h11-20,22,29H,10H2,1-9H3,(H2,24,26,27,30)/t16-,17?,18?,19+,20?,22-/m1/s1
InChIKeyCCXYWSSGHDEPSB-OHTACBCBSA-N
MW541.80 g/mol
LogP1.77
Rot. Bonds5

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-methylimino-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-methylimino-4,5-dihydro-3H-purin-6-one (PubChem CID 136651018) has the molecular formula C23H43N5O6Si2 and a molecular weight of 541.80 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-methylimino-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-methylimino-4,5-dihydro-3H-purin-6-one
PubChem CID136651018
Molecular FormulaC23H43N5O6Si2
Molecular Weight541.80 g/mol
Exact Mass541.28
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-methylimino-4,5-dihydro-3H-purin-6-one
SMILESC/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/C23H43N5O6Si2/c1-12(2)35(13(3)4)31-10-16-19(33-36(34-35,14(5)6)15(7)8)18(29)22(32-16)28-11-25-17-20(28)26-23(24-9)27-21(17)30/h11-20,22,29H,10H2,1-9H3,(H2,24,26,27,30)/t16-,17?,18?,19+,20?,22-/m1/s1
InChIKeyCCXYWSSGHDEPSB-OHTACBCBSA-N
XLogP1.77
TPSA126.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.80
LogP ≤ 51.77
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-methylimino-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-methylimino-4,5-dihydro-3H-purin-6-one (CID 136651018) 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-methylimino-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-methylimino-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-methylimino-4,5-dihydro-3H-purin-6-one is 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-methylimino-4,5-dihydro-3H-purin-6-one?
The InChIKey is CCXYWSSGHDEPSB-OHTACBCBSA-N. The full InChI is InChI=1S/C23H43N5O6Si2/c1-12(2)35(13(3)4)31-10-16-19(33-36(34-35,14(5)6)15(7)8)18(29)22(32-16)28-11-25-17-20(28)26-23(24-9)27-21(17)30/h11-20,22,29H,10H2,1-9H3,(H2,24,26,27,30)/t16-,17?,18?,19+,20?,22-/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-methylimino-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-methylimino-4,5-dihydro-3H-purin-6-one has a molecular weight of 541.80 g/mol, XLogP of 1.77, 5 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-methylimino-4,5-dihydro-3H-purin-6-one is sourced from PubChem (CID 136651018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).