[(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate

C23H31ClN2O7Si — CID 135024551

About [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate

[(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate (PubChem CID 135024551) has the molecular formula C23H31ClN2O7Si and a molecular weight of 511.05 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate
• PubChem CID: 135024551
• Molecular Formula: C23H31ClN2O7Si
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.16
• IUPAC Name: [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate
• SMILES: C[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(OC(=O)c2cccc(Cl)c2)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C23H31ClN2O7Si/c1-14-18(33-34(5,6)22(2,3)4)23(13-27,32-20(29)15-8-7-9-16(24)12-15)31-19(14)26-11-10-17(28)25-21(26)30/h7-12,14,18-19,27H,13H2,1-6H3,(H,25,28,30)/t14-,18-,19+,23-/m0/s1
• InChIKey: JMKVTWKHICJXFQ-JKXQAPCPSA-N
• XLogP: 3.29
• TPSA: 119.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate?

The IUPAC name of [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate (CID 135024551) is [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate.

What is the SMILES notation for [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate?

The canonical SMILES for [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate is C[C@@H]1[C@H](n2ccc(=O)[nH]c2=O)O[C@@](CO)(OC(=O)c2cccc(Cl)c2)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate?

The InChIKey is JMKVTWKHICJXFQ-JKXQAPCPSA-N. The full InChI is InChI=1S/C23H31ClN2O7Si/c1-14-18(33-34(5,6)22(2,3)4)23(13-27,32-20(29)15-8-7-9-16(24)12-15)31-19(14)26-11-10-17(28)25-21(26)30/h7-12,14,18-19,27H,13H2,1-6H3,(H,25,28,30)/t14-,18-,19+,23-/m0/s1.

What are the key properties of [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate?

[(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate has a molecular weight of 511.05 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methyloxolan-2-yl] 3-chlorobenzoate is sourced from PubChem (CID 135024551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).