tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate

C25H41N5O7Si — CID 174070242

About tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate

tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate (PubChem CID 174070242) has the molecular formula C25H41N5O7Si and a molecular weight of 551.72 g/mol. Its IUPAC name is tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate
• PubChem CID: 174070242
• Molecular Formula: C25H41N5O7Si
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.28
• IUPAC Name: tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate
• SMILES: CO[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21
• InChI: InChI=1S/C25H41N5O7Si/c1-13(2)19(31)28-23-27-18-14(20(32)29-23)26-12-30(18)21-16(34-9)15(37-38(10,11)25(6,7)8)17(35-21)22(33)36-24(3,4)5/h12-13,15-17,21H,1-11H3,(H2,27,28,29,31,32)/t15?,16-,17+,21-/m1/s1
• InChIKey: KCQCEQWZTGHKBX-KVSYXXJQSA-N
• XLogP: 3.36
• TPSA: 146.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate?

The IUPAC name of tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate (CID 174070242) is tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate?

The canonical SMILES for tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate is CO[C@@H]1C(O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)OC(C)(C)C)O[C@H]1n1cnc2c(=O)[nH]c(NC(=O)C(C)C)nc21.

What is the InChIKey of tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate?

The InChIKey is KCQCEQWZTGHKBX-KVSYXXJQSA-N. The full InChI is InChI=1S/C25H41N5O7Si/c1-13(2)19(31)28-23-27-18-14(20(32)29-23)26-12-30(18)21-16(34-9)15(37-38(10,11)25(6,7)8)17(35-21)22(33)36-24(3,4)5/h12-13,15-17,21H,1-11H3,(H2,27,28,29,31,32)/t15?,16-,17+,21-/m1/s1.

What are the key properties of tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate?

tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate has a molecular weight of 551.72 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R,5R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolane-2-carboxylate is sourced from PubChem (CID 174070242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).