[(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C20H27N7O5S — CID 166820485

About [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 166820485) has the molecular formula C20H27N7O5S and a molecular weight of 477.55 g/mol. Its IUPAC name is [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

• Compound Name: [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• PubChem CID: 166820485
• Molecular Formula: C20H27N7O5S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.18
• IUPAC Name: [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• SMILES: COC([C@@H](O)/C=C/OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)n1cnc2c(N)ncnc21
• InChI: InChI=1S/C20H27N7O5S/c1-31-19(27-10-24-16-17(21)22-9-23-18(16)27)12(28)6-7-32-14(29)5-3-2-4-13-15-11(8-33-13)25-20(30)26-15/h6-7,9-13,15,19,28H,2-5,8H2,1H3,(H2,21,22,23)(H2,25,26,30)/b7-6+/t11-,12-,13-,15-,19?/m0/s1
• InChIKey: HJBDVUYLEBHHRP-IAZIUDFOSA-N
• XLogP: 0.70
• TPSA: 166.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The IUPAC name of [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 166820485) is [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

What is the SMILES notation for [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The canonical SMILES for [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is COC([C@@H](O)/C=C/OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)n1cnc2c(N)ncnc21.

What is the InChIKey of [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The InChIKey is HJBDVUYLEBHHRP-IAZIUDFOSA-N. The full InChI is InChI=1S/C20H27N7O5S/c1-31-19(27-10-24-16-17(21)22-9-23-18(16)27)12(28)6-7-32-14(29)5-3-2-4-13-15-11(8-33-13)25-20(30)26-15/h6-7,9-13,15,19,28H,2-5,8H2,1H3,(H2,21,22,23)(H2,25,26,30)/b7-6+/t11-,12-,13-,15-,19?/m0/s1.

What are the key properties of [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

[(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 477.55 g/mol, XLogP of 0.70, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S)-4-(6-aminopurin-9-yl)-3-hydroxy-4-methoxybut-1-enyl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 166820485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).