[(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone

C29H43N5O6Si2 — CID 22875276

IUPAC[(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone
SMILESCC(C)[Si]1(C(C)C)OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C29H43N5O6Si2/c1-16(2)41(17(3)4)38-24(22(35)20-12-10-9-11-13-20)26-25(39-42(40-41,18(5)6)19(7)8)23(36)29(37-26)34-15-33-21-27(30)31-14-32-28(21)34/h9-19,23-26,29,36H,1-8H3,(H2,30,31,32)/t23-,24?,25+,26-,29-/m1/s1
InChIKeyVJOAMOBVUJWARF-UUHKILRTSA-N
MW613.86 g/mol
LogP4.87
Rot. Bonds7

About [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone

[(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone (PubChem CID 22875276) has the molecular formula C29H43N5O6Si2 and a molecular weight of 613.86 g/mol. Its IUPAC name is [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone.

Molecular Properties

Compound Name[(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone
PubChem CID22875276
Molecular FormulaC29H43N5O6Si2
Molecular Weight613.86 g/mol
Exact Mass613.28
IUPAC Name[(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone
SMILESCC(C)[Si]1(C(C)C)OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1
InChIInChI=1S/C29H43N5O6Si2/c1-16(2)41(17(3)4)38-24(22(35)20-12-10-9-11-13-20)26-25(39-42(40-41,18(5)6)19(7)8)23(36)29(37-26)34-15-33-21-27(30)31-14-32-28(21)34/h9-19,23-26,29,36H,1-8H3,(H2,30,31,32)/t23-,24?,25+,26-,29-/m1/s1
InChIKeyVJOAMOBVUJWARF-UUHKILRTSA-N
XLogP4.87
TPSA143.84 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.86
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone?
The IUPAC name of [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone (CID 22875276) is [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone.
What is the SMILES notation for [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone?
The canonical SMILES for [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone is CC(C)[Si]1(C(C)C)OC(C(=O)c2ccccc2)[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.
What is the InChIKey of [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone?
The InChIKey is VJOAMOBVUJWARF-UUHKILRTSA-N. The full InChI is InChI=1S/C29H43N5O6Si2/c1-16(2)41(17(3)4)38-24(22(35)20-12-10-9-11-13-20)26-25(39-42(40-41,18(5)6)19(7)8)23(36)29(37-26)34-15-33-21-27(30)31-14-32-28(21)34/h9-19,23-26,29,36H,1-8H3,(H2,30,31,32)/t23-,24?,25+,26-,29-/m1/s1.
What are the key properties of [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone?
[(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone has a molecular weight of 613.86 g/mol, XLogP of 4.87, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,8R,9R,9aS)-8-(6-aminopurin-9-yl)-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-6-yl]-phenylmethanone is sourced from PubChem (CID 22875276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).