[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium

C15H22FN6O5S+ — CID 172767117

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

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium (PubChem CID 172767117) has the molecular formula C15H22FN6O5S+ and a molecular weight of 417.44 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium
• PubChem CID: 172767117
• Molecular Formula: C15H22FN6O5S+
• Molecular Weight: 417.44 g/mol
• Exact Mass: 417.14
• IUPAC Name: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium
• SMILES: C[S+](CC[C@H](NF)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H21FN6O5S/c1-28(3-2-7(21-16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,21,23-24H,2-4H2,1H3,(H2-,17,18,19,25,26)/p+1/t7-,8+,10+,11+,14+,28?/m0/s1
• InChIKey: MLRKHLMZPPDHLP-OVMPVWGRSA-O
• XLogP: -1.41
• TPSA: 168.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.44
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium (CID 172767117) is [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium.

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

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

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

The InChIKey is MLRKHLMZPPDHLP-OVMPVWGRSA-O. The full InChI is InChI=1S/C15H21FN6O5S/c1-28(3-2-7(21-16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,21,23-24H,2-4H2,1H3,(H2-,17,18,19,25,26)/p+1/t7-,8+,10+,11+,14+,28?/m0/s1.

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

[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium has a molecular weight of 417.44 g/mol, XLogP of -1.41, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[(3S)-3-carboxy-3-(fluoroamino)propyl]-methylsulfanium is sourced from PubChem (CID 172767117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).