[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate

C22H35N5O6SSi — CID 158154228

About [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate

[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate (PubChem CID 158154228) has the molecular formula C22H35N5O6SSi and a molecular weight of 525.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate
• PubChem CID: 158154228
• Molecular Formula: C22H35N5O6SSi
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.21
• IUPAC Name: [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate
• SMILES: CC[C@H]1S[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H35N5O6SSi/c1-9-12-14(33-35(7,8)22(4,5)6)15(32-21(30)31)19(34-12)27-10-23-13-16(27)24-20(26-18(13)29)25-17(28)11(2)3/h10-12,14-15,19H,9H2,1-8H3,(H,30,31)(H2,24,25,26,28,29)/t12-,14-,15-,19-/m1/s1
• InChIKey: RNVHBTXCNSHNHF-QEPJRFBGSA-N
• XLogP: 4.19
• TPSA: 148.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	4.19
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 [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate?

The IUPAC name of [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate (CID 158154228) is [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate.

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

The canonical SMILES for [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate is CC[C@H]1S[C@@H](n2cnc3c(=O)[nH]c(NC(=O)C(C)C)nc32)[C@H](OC(=O)O)[C@@H]1O[Si](C)(C)C(C)(C)C.

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

The InChIKey is RNVHBTXCNSHNHF-QEPJRFBGSA-N. The full InChI is InChI=1S/C22H35N5O6SSi/c1-9-12-14(33-35(7,8)22(4,5)6)15(32-21(30)31)19(34-12)27-10-23-13-16(27)24-20(26-18(13)29)25-17(28)11(2)3/h10-12,14-15,19H,9H2,1-8H3,(H,30,31)(H2,24,25,26,28,29)/t12-,14-,15-,19-/m1/s1.

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

[(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate has a molecular weight of 525.70 g/mol, XLogP of 4.19, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-ethyl-2-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]thiolan-3-yl] hydrogen carbonate is sourced from PubChem (CID 158154228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).