[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide

C22H29IN6O5S — CID 56648139

About [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide (PubChem CID 56648139) has the molecular formula C22H29IN6O5S and a molecular weight of 616.48 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide.

Molecular Properties

• Compound Name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide
• PubChem CID: 56648139
• Molecular Formula: C22H29IN6O5S
• Molecular Weight: 616.48 g/mol
• Exact Mass: 616.10
• IUPAC Name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide
• SMILES: C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OCc1ccccc1.[I-]
• InChI: InChI=1S/C22H28N6O5S.HI/c1-34(8-7-14(23)22(30)31)10-15-18(32-9-13-5-3-2-4-6-13)17(29)21(33-15)28-12-27-16-19(24)25-11-26-20(16)28;/h2-6,11-12,14-15,17-18,21,29H,7-10,23H2,1H3,(H2-,24,25,26,30,31);1H/t14-,15+,17+,18+,21+,34?;/m0./s1
• InChIKey: MEQQEOIUJJMVAD-LXPLAMTJSA-N
• XLogP: -2.69
• TPSA: 171.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.48
LogP ≤ 5	-2.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide?

The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide (CID 56648139) is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide.

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

The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide is C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OCc1ccccc1.[I-].

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

The InChIKey is MEQQEOIUJJMVAD-LXPLAMTJSA-N. The full InChI is InChI=1S/C22H28N6O5S.HI/c1-34(8-7-14(23)22(30)31)10-15-18(32-9-13-5-3-2-4-6-13)17(29)21(33-15)28-12-27-16-19(24)25-11-26-20(16)28;/h2-6,11-12,14-15,17-18,21,29H,7-10,23H2,1H3,(H2-,24,25,26,30,31);1H/t14-,15+,17+,18+,21+,34?;/m0./s1.

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

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide has a molecular weight of 616.48 g/mol, XLogP of -2.69, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phenylmethoxyoxolan-2-yl]methyl]-methylsulfanium iodide is sourced from PubChem (CID 56648139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).