2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one

C32H53N10O10PS2Si2 — CID 164684924

About 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one

2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 164684924) has the molecular formula C32H53N10O10PS2Si2 and a molecular weight of 889.12 g/mol. Its IUPAC name is 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• PubChem CID: 164684924
• Molecular Formula: C32H53N10O10PS2Si2
• Molecular Weight: 889.12 g/mol
• Exact Mass: 888.27
• IUPAC Name: 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one
• SMILES: CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=S)(S)OC2C(CO)OC(n3cnc4c(=O)[nH]c(N)nc43)C2O[Si](C)(C)C(C)(C)C)OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C32H53N10O10PS2Si2/c1-31(2,3)56(7,8)51-21-19(44)16(49-27(21)41-13-35-17-23(41)37-29(33)39-25(17)45)12-47-53(54,55)50-20-15(11-43)48-28(22(20)52-57(9,10)32(4,5)6)42-14-36-18-24(42)38-30(34)40-26(18)46/h13-16,19-22,27-28,43-44H,11-12H2,1-10H3,(H,54,55)(H3,33,37,39,45)(H3,34,38,40,46)
• InChIKey: XKEBEDJKAKJGLI-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 275.02 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.12
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one (CID 164684924) is 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one is CC(C)(C)[Si](C)(C)OC1C(O)C(COP(=S)(S)OC2C(CO)OC(n3cnc4c(=O)[nH]c(N)nc43)C2O[Si](C)(C)C(C)(C)C)OC1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

The InChIKey is XKEBEDJKAKJGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53N10O10PS2Si2/c1-31(2,3)56(7,8)51-21-19(44)16(49-27(21)41-13-35-17-23(41)37-29(33)39-25(17)45)12-47-53(54,55)50-20-15(11-43)48-28(22(20)52-57(9,10)32(4,5)6)42-14-36-18-24(42)38-30(34)40-26(18)46/h13-16,19-22,27-28,43-44H,11-12H2,1-10H3,(H,54,55)(H3,33,37,39,45)(H3,34,38,40,46).

What are the key properties of 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one?

2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 889.12 g/mol, XLogP of 2.90, 12 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[5-[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-2-(hydroxymethyl)oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 164684924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).