2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid

C21H33N5O7Si — CID 166036312

About 2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid

2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid (PubChem CID 166036312) has the molecular formula C21H33N5O7Si and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid
• PubChem CID: 166036312
• Molecular Formula: C21H33N5O7Si
• Molecular Weight: 495.61 g/mol
• Exact Mass: 495.21
• IUPAC Name: 2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid
• SMILES: CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2OCC(O[Si](C)(C)C(C)(C)C)[C@@H]2OCC(=O)O)c(=O)[nH]1
• InChI: InChI=1S/C21H33N5O7Si/c1-11(2)17(29)24-20-23-16-14(18(30)25-20)22-10-26(16)19-15(31-9-13(27)28)12(8-32-19)33-34(6,7)21(3,4)5/h10-12,15,19H,8-9H2,1-7H3,(H,27,28)(H2,23,24,25,29,30)/t12?,15-,19+/m0/s1
• InChIKey: RSTNUKWTQADBAB-VXVYQSRXSA-N
• XLogP: 2.10
• TPSA: 157.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.61
LogP ≤ 5	2.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid (CID 166036312) is 2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid.

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

The canonical SMILES for 2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid is CC(C)C(=O)Nc1nc2c(ncn2[C@@H]2OCC(O[Si](C)(C)C(C)(C)C)[C@@H]2OCC(=O)O)c(=O)[nH]1.

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

The InChIKey is RSTNUKWTQADBAB-VXVYQSRXSA-N. The full InChI is InChI=1S/C21H33N5O7Si/c1-11(2)17(29)24-20-23-16-14(18(30)25-20)22-10-26(16)19-15(31-9-13(27)28)12(8-32-19)33-34(6,7)21(3,4)5/h10-12,15,19H,8-9H2,1-7H3,(H,27,28)(H2,23,24,25,29,30)/t12?,15-,19+/m0/s1.

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

2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid has a molecular weight of 495.61 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxyacetic acid is sourced from PubChem (CID 166036312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).