[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid

C22H32N6O12S3 — CID 90473497

About [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid (PubChem CID 90473497) has the molecular formula C22H32N6O12S3 and a molecular weight of 668.73 g/mol. Its IUPAC name is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid
• PubChem CID: 90473497
• Molecular Formula: C22H32N6O12S3
• Molecular Weight: 668.73 g/mol
• Exact Mass: 668.12
• IUPAC Name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid
• SMILES: C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)([O-])O
• InChI: InChI=1S/C15H22N6O5S.C7H8O3S.H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;/m0../s1
• InChIKey: SUTMYPSMDZBLLT-NGKVPNEUSA-N
• XLogP: -1.68
• TPSA: 314.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	668.73
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', '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)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid?

The IUPAC name of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid (CID 90473497) is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid.

What is the SMILES notation for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid?

The canonical SMILES for [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid is C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(S(=O)(=O)O)cc1.O=S(=O)([O-])O.

What is the InChIKey of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid?

The InChIKey is SUTMYPSMDZBLLT-NGKVPNEUSA-N. The full InChI is InChI=1S/C15H22N6O5S.C7H8O3S.H2O4S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21;1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);2-5H,1H3,(H,8,9,10);(H2,1,2,3,4)/t7-,8+,10+,11+,14+,27?;;/m0../s1.

What are the key properties of [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid?

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid has a molecular weight of 668.73 g/mol, XLogP of -1.68, 8 rotatable bonds, 7 hydrogen bond donors, and 15 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)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;hydrogen sulfate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 90473497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).