1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one

C29H47N3O6Si2 — CID 15476932

About 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one

1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one (PubChem CID 15476932) has the molecular formula C29H47N3O6Si2 and a molecular weight of 589.88 g/mol. Its IUPAC name is 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one
• PubChem CID: 15476932
• Molecular Formula: C29H47N3O6Si2
• Molecular Weight: 589.88 g/mol
• Exact Mass: 589.30
• IUPAC Name: 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one
• SMILES: CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cc(COCc4ccccc4)c(N)nc3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C29H47N3O6Si2/c1-19(2)39(20(3)4)35-18-26-25(37-40(38-39,21(5)6)22(7)8)14-27(36-26)32-15-24(28(30)31-29(32)33)17-34-16-23-12-10-9-11-13-23/h9-13,15,19-22,25-27H,14,16-18H2,1-8H3,(H2,30,31,33)/t25-,26+,27+/m0/s1
• InChIKey: UALMISTVVSCKLI-OYUWMTPXSA-N
• XLogP: 5.79
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.88
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one?

The IUPAC name of 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one (CID 15476932) is 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one.

What is the SMILES notation for 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one?

The canonical SMILES for 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3cc(COCc4ccccc4)c(N)nc3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one?

The InChIKey is UALMISTVVSCKLI-OYUWMTPXSA-N. The full InChI is InChI=1S/C29H47N3O6Si2/c1-19(2)39(20(3)4)35-18-26-25(37-40(38-39,21(5)6)22(7)8)14-27(36-26)32-15-24(28(30)31-29(32)33)17-34-16-23-12-10-9-11-13-23/h9-13,15,19-22,25-27H,14,16-18H2,1-8H3,(H2,30,31,33)/t25-,26+,27+/m0/s1.

What are the key properties of 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one?

1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one has a molecular weight of 589.88 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6aR,8R,9aS)-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]-4-amino-5-(phenylmethoxymethyl)pyrimidin-2-one is sourced from PubChem (CID 15476932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).