[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;3-(4-hydroxyphenyl)-2-oxopropanoate

C24H30N6O9S — CID 172697841

About [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;3-(4-hydroxyphenyl)-2-oxopropanoate

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;3-(4-hydroxyphenyl)-2-oxopropanoate (PubChem CID 172697841) has the molecular formula C24H30N6O9S and a molecular weight of 578.60 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;3-(4-hydroxyphenyl)-2-oxopropanoate.

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;3-(4-hydroxyphenyl)-2-oxopropanoate
• PubChem CID: 172697841
• Molecular Formula: C24H30N6O9S
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.18
• IUPAC Name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;3-(4-hydroxyphenyl)-2-oxopropanoate
• 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.O=C([O-])C(=O)Cc1ccc(O)cc1
• InChI: InChI=1S/C15H22N6O5S.C9H8O4/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;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4,10H,5H2,(H,12,13)/t7-,8+,10+,11+,14+,27?;/m0./s1
• InChIKey: COFMPPCMIUZWKW-XKGORWRGSA-N
• XLogP: -2.67
• TPSA: 260.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	578.60
LogP ≤ 5	-2.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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;3-(4-hydroxyphenyl)-2-oxopropanoate?

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;3-(4-hydroxyphenyl)-2-oxopropanoate (CID 172697841) is [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;3-(4-hydroxyphenyl)-2-oxopropanoate.

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;3-(4-hydroxyphenyl)-2-oxopropanoate?

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;3-(4-hydroxyphenyl)-2-oxopropanoate 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.O=C([O-])C(=O)Cc1ccc(O)cc1.

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;3-(4-hydroxyphenyl)-2-oxopropanoate?

The InChIKey is COFMPPCMIUZWKW-XKGORWRGSA-N. The full InChI is InChI=1S/C15H22N6O5S.C9H8O4/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;10-7-3-1-6(2-4-7)5-8(11)9(12)13/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25);1-4,10H,5H2,(H,12,13)/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;3-(4-hydroxyphenyl)-2-oxopropanoate?

[(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-methylsulfanium;3-(4-hydroxyphenyl)-2-oxopropanoate has a molecular weight of 578.60 g/mol, XLogP of -2.67, 10 rotatable bonds, 6 hydrogen bond donors, and 14 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;3-(4-hydroxyphenyl)-2-oxopropanoate is sourced from PubChem (CID 172697841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).