1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one

C21H38IN3O5Si2 — CID 131709877

About 1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one

1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one (PubChem CID 131709877) has the molecular formula C21H38IN3O5Si2 and a molecular weight of 602.57 g/mol. Its IUPAC name is 1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)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-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one
• PubChem CID: 131709877
• Molecular Formula: C21H38IN3O5Si2
• Molecular Weight: 602.57 g/mol
• Exact Mass: 602.15
• IUPAC Name: 1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one
• SMILES: CC(C)[Si]1(C(C)C)O[13CH2][13C@H]2O[13C@@H]([15n]3cc(I)c(N)[15n]c3=O)[13CH2][13C@@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C21H38IN3O5Si2/c1-12(2)31(13(3)4)27-11-18-17(29-32(30-31,14(5)6)15(7)8)9-19(28-18)25-10-16(22)20(23)24-21(25)26/h10,12-15,17-19H,9,11H2,1-8H3,(H2,23,24,26)/t17-,18+,19+/m0/s1/i9+1,11+1,17+1,18+1,19+1,24+1,25+1
• InChIKey: ZEYHCWMSXGMDFR-UEFVNSCCSA-N
• XLogP: 4.67
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.57
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)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-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one (CID 131709877) is 1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)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-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)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-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one is CC(C)[Si]1(C(C)C)O[13CH2][13C@H]2O[13C@@H]([15n]3cc(I)c(N)[15n]c3=O)[13CH2][13C@@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-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one?

The InChIKey is ZEYHCWMSXGMDFR-UEFVNSCCSA-N. The full InChI is InChI=1S/C21H38IN3O5Si2/c1-12(2)31(13(3)4)27-11-18-17(29-32(30-31,14(5)6)15(7)8)9-19(28-18)25-10-16(22)20(23)24-21(25)26/h10,12-15,17-19H,9,11H2,1-8H3,(H2,23,24,26)/t17-,18+,19+/m0/s1/i9+1,11+1,17+1,18+1,19+1,24+1,25+1.

What are the key properties of 1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one?

1-[(6aR,8R,9aS)-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one has a molecular weight of 602.57 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2,3,4,5-13C4)furano[3,2-f](6,7,8-13C3)[1,3,5,2,4]trioxadisilocin-8-yl]-4-amino-5-iodo(1,3-15N2)pyrimidin-2-one is sourced from PubChem (CID 131709877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).