4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

C23H44ClN3O4Si2 — CID 169068298

About 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 169068298) has the molecular formula C23H44ClN3O4Si2 and a molecular weight of 518.25 g/mol. Its IUPAC name is 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
• PubChem CID: 169068298
• Molecular Formula: C23H44ClN3O4Si2
• Molecular Weight: 518.25 g/mol
• Exact Mass: 517.26
• IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
• SMILES: C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@](CCl)(CO[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H44ClN3O4Si2/c1-16-18(31-33(10,11)22(5,6)7)23(14-24,15-29-32(8,9)21(2,3)4)30-19(16)27-13-12-17(25)26-20(27)28/h12-13,16,18-19H,14-15H2,1-11H3,(H2,25,26,28)/t16-,18-,19+,23+/m0/s1
• InChIKey: ZNWXXFDORDVMHP-NRAANUMRSA-N
• XLogP: 5.38
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.25
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (CID 169068298) is 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is C[C@@H]1[C@H](n2ccc(N)nc2=O)O[C@](CCl)(CO[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

The InChIKey is ZNWXXFDORDVMHP-NRAANUMRSA-N. The full InChI is InChI=1S/C23H44ClN3O4Si2/c1-16-18(31-33(10,11)22(5,6)7)23(14-24,15-29-32(8,9)21(2,3)4)30-19(16)27-13-12-17(25)26-20(27)28/h12-13,16,18-19H,14-15H2,1-11H3,(H2,25,26,28)/t16-,18-,19+,23+/m0/s1.

What are the key properties of 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?

4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 518.25 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(chloromethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 169068298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).