[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate

C14H20N6O5S2 — CID 118074032

About [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate

[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate (PubChem CID 118074032) has the molecular formula C14H20N6O5S2 and a molecular weight of 416.49 g/mol. Its IUPAC name is [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate.

Molecular Properties

• Compound Name: [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate
• PubChem CID: 118074032
• Molecular Formula: C14H20N6O5S2
• Molecular Weight: 416.49 g/mol
• Exact Mass: 416.09
• IUPAC Name: [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate
• SMILES: CSSC[C@H](N)C(=O)OC1C(O)C(CO)OC1n1cnc2c(N)ncnc21
• InChI: InChI=1S/C14H20N6O5S2/c1-26-27-3-6(15)14(23)25-10-9(22)7(2-21)24-13(10)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,2-3,15H2,1H3,(H2,16,17,18)/t6-,7?,9?,10?,13?/m0/s1
• InChIKey: SNURIIVZIAKRRI-SKFCKBNESA-N
• XLogP: -1.09
• TPSA: 171.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.49
LogP ≤ 5	-1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate?

The IUPAC name of [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate (CID 118074032) is [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate.

What is the SMILES notation for [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate?

The canonical SMILES for [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate is CSSC[C@H](N)C(=O)OC1C(O)C(CO)OC1n1cnc2c(N)ncnc21.

What is the InChIKey of [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate?

The InChIKey is SNURIIVZIAKRRI-SKFCKBNESA-N. The full InChI is InChI=1S/C14H20N6O5S2/c1-26-27-3-6(15)14(23)25-10-9(22)7(2-21)24-13(10)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,2-3,15H2,1H3,(H2,16,17,18)/t6-,7?,9?,10?,13?/m0/s1.

What are the key properties of [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate?

[2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate has a molecular weight of 416.49 g/mol, XLogP of -1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] (2R)-2-amino-3-(methyldisulfanyl)propanoate is sourced from PubChem (CID 118074032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).