(3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C19H26N10OS — CID 71535903

About (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

(3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 71535903) has the molecular formula C19H26N10OS and a molecular weight of 442.55 g/mol. Its IUPAC name is (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 71535903
• Molecular Formula: C19H26N10OS
• Molecular Weight: 442.55 g/mol
• Exact Mass: 442.20
• IUPAC Name: (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
• SMILES: Nc1ncnc2c1ncn2CCn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1
• InChI: InChI=1S/C19H26N10OS/c20-17-16-18(22-10-21-17)28(11-23-16)6-7-29-8-12(26-27-29)4-2-1-3-5-14-15-13(9-31-14)24-19(30)25-15/h8,10-11,13-15H,1-7,9H2,(H2,20,21,22)(H2,24,25,30)/t13-,14-,15-/m0/s1
• InChIKey: LAXINFVFLZRMFR-KKUMJFAQSA-N
• XLogP: 0.97
• TPSA: 141.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.55
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 71535903) is (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

What is the SMILES notation for (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The canonical SMILES for (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is Nc1ncnc2c1ncn2CCn1cc(CCCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1.

What is the InChIKey of (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

The InChIKey is LAXINFVFLZRMFR-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H26N10OS/c20-17-16-18(22-10-21-17)28(11-23-16)6-7-29-8-12(26-27-29)4-2-1-3-5-14-15-13(9-31-14)24-19(30)25-15/h8,10-11,13-15H,1-7,9H2,(H2,20,21,22)(H2,24,25,30)/t13-,14-,15-/m0/s1.

What are the key properties of (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?

(3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 442.55 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,4S,6aR)-4-[5-[1-[2-(6-aminopurin-9-yl)ethyl]triazol-4-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 71535903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).