4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

C21H40BrN3O4Si2 — CID 101170673

About 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one

4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (PubChem CID 101170673) has the molecular formula C21H40BrN3O4Si2 and a molecular weight of 534.64 g/mol. Its IUPAC name is 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 101170673
• Molecular Formula: C21H40BrN3O4Si2
• Molecular Weight: 534.64 g/mol
• Exact Mass: 533.17
• IUPAC Name: 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](n2cc(Br)c(N)nc2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C21H40BrN3O4Si2/c1-20(2,3)30(7,8)27-13-16-15(29-31(9,10)21(4,5)6)11-17(28-16)25-12-14(22)18(23)24-19(25)26/h12,15-17H,11,13H2,1-10H3,(H2,23,24,26)/t15-,16+,17-/m0/s1
• InChIKey: MCWSUZQGOUDHOB-BBWFWOEESA-N
• XLogP: 5.29
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one (CID 101170673) is 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@H](n2cc(Br)c(N)nc2=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

The InChIKey is MCWSUZQGOUDHOB-BBWFWOEESA-N. The full InChI is InChI=1S/C21H40BrN3O4Si2/c1-20(2,3)30(7,8)27-13-16-15(29-31(9,10)21(4,5)6)11-17(28-16)25-12-14(22)18(23)24-19(25)26/h12,15-17H,11,13H2,1-10H3,(H2,23,24,26)/t15-,16+,17-/m0/s1.

What are the key properties of 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one?

4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one has a molecular weight of 534.64 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-bromo-1-[(2S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 101170673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).