3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide

C15H25IN6O3S — CID 118725209

About 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide

3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide (PubChem CID 118725209) has the molecular formula C15H25IN6O3S and a molecular weight of 496.38 g/mol. Its IUPAC name is 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide.

Molecular Properties

• Compound Name: 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide
• PubChem CID: 118725209
• Molecular Formula: C15H25IN6O3S
• Molecular Weight: 496.38 g/mol
• Exact Mass: 496.08
• IUPAC Name: 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide
• SMILES: CC(N)CC[S+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-]
• InChI: InChI=1S/C15H25N6O3S.HI/c1-8(16)3-4-25(2)5-9-11(22)12(23)15(24-9)21-7-20-10-13(17)18-6-19-14(10)21;/h6-9,11-12,15,22-23H,3-5,16H2,1-2H3,(H2,17,18,19);1H/q+1;/p-1/t8?,9-,11-,12-,15-,25?;/m1./s1
• InChIKey: AYTCHHFMDZTTDO-MEVYLOQOSA-M
• XLogP: -3.98
• TPSA: 145.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.38
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide?

The IUPAC name of 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide (CID 118725209) is 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide.

What is the SMILES notation for 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide?

The canonical SMILES for 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide is CC(N)CC[S+](C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].

What is the InChIKey of 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide?

The InChIKey is AYTCHHFMDZTTDO-MEVYLOQOSA-M. The full InChI is InChI=1S/C15H25N6O3S.HI/c1-8(16)3-4-25(2)5-9-11(22)12(23)15(24-9)21-7-20-10-13(17)18-6-19-14(10)21;/h6-9,11-12,15,22-23H,3-5,16H2,1-2H3,(H2,17,18,19);1H/q+1;/p-1/t8?,9-,11-,12-,15-,25?;/m1./s1.

What are the key properties of 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide?

3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide has a molecular weight of 496.38 g/mol, XLogP of -3.98, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminobutyl-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium iodide is sourced from PubChem (CID 118725209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).