[(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium

C25H37N8O6S2+ — CID 145168401

About [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium

[(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium (PubChem CID 145168401) has the molecular formula C25H37N8O6S2+ and a molecular weight of 609.76 g/mol. Its IUPAC name is [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium.

Molecular Properties

• Compound Name: [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium
• PubChem CID: 145168401
• Molecular Formula: C25H37N8O6S2+
• Molecular Weight: 609.76 g/mol
• Exact Mass: 609.23
• IUPAC Name: [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium
• SMILES: C[S+](CCC(NC(=O)CCCC[C@H]1SCC2NC(=O)NC21)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C[C@@H]1O
• InChI: InChI=1S/C25H36N8O6S2/c1-41(10-16-15(34)8-19(39-16)33-12-29-21-22(26)27-11-28-23(21)33)7-6-13(24(36)37)30-18(35)5-3-2-4-17-20-14(9-40-17)31-25(38)32-20/h11-17,19-20,34H,2-10H2,1H3,(H5-,26,27,28,30,31,32,35,36,37,38)/p+1/t13?,14?,15-,16?,17+,19?,20?,41?/m0/s1
• InChIKey: ZSQRRVMKBSDNPB-BWTNYVOVSA-O
• XLogP: -0.01
• TPSA: 206.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	609.76
LogP ≤ 5	-0.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium?

The IUPAC name of [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium (CID 145168401) is [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium.

What is the SMILES notation for [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium?

The canonical SMILES for [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium is C[S+](CCC(NC(=O)CCCC[C@H]1SCC2NC(=O)NC21)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C[C@@H]1O.

What is the InChIKey of [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium?

The InChIKey is ZSQRRVMKBSDNPB-BWTNYVOVSA-O. The full InChI is InChI=1S/C25H36N8O6S2/c1-41(10-16-15(34)8-19(39-16)33-12-29-21-22(26)27-11-28-23(21)33)7-6-13(24(36)37)30-18(35)5-3-2-4-17-20-14(9-40-17)31-25(38)32-20/h11-17,19-20,34H,2-10H2,1H3,(H5-,26,27,28,30,31,32,35,36,37,38)/p+1/t13?,14?,15-,16?,17+,19?,20?,41?/m0/s1.

What are the key properties of [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium?

[(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium has a molecular weight of 609.76 g/mol, XLogP of -0.01, 13 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl-[3-carboxy-3-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propyl]-methylsulfanium is sourced from PubChem (CID 145168401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).