N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

C18H27N9O5S2 — CID 122212858

About N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide

N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (PubChem CID 122212858) has the molecular formula C18H27N9O5S2 and a molecular weight of 513.61 g/mol. Its IUPAC name is N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.

Molecular Properties

• Compound Name: N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• PubChem CID: 122212858
• Molecular Formula: C18H27N9O5S2
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide
• SMILES: Nc1ncnc2c1ncn2COCCNS(=O)(=O)NC(=O)CCCC[C@H]1SCC2NC(=O)NC21
• InChI: InChI=1S/C18H27N9O5S2/c19-16-15-17(21-8-20-16)27(9-22-15)10-32-6-5-23-34(30,31)26-13(28)4-2-1-3-12-14-11(7-33-12)24-18(29)25-14/h8-9,11-12,14,23H,1-7,10H2,(H,26,28)(H2,19,20,21)(H2,24,25,29)/t11?,12-,14?/m1/s1
• InChIKey: HEOBKFIXAMLSMW-MBHSVXNSSA-N
• XLogP: -0.94
• TPSA: 195.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The IUPAC name of N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide (CID 122212858) is N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide.

What is the SMILES notation for N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The canonical SMILES for N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is Nc1ncnc2c1ncn2COCCNS(=O)(=O)NC(=O)CCCC[C@H]1SCC2NC(=O)NC21.

What is the InChIKey of N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

The InChIKey is HEOBKFIXAMLSMW-MBHSVXNSSA-N. The full InChI is InChI=1S/C18H27N9O5S2/c19-16-15-17(21-8-20-16)27(9-22-15)10-32-6-5-23-34(30,31)26-13(28)4-2-1-3-12-14-11(7-33-12)24-18(29)25-14/h8-9,11-12,14,23H,1-7,10H2,(H,26,28)(H2,19,20,21)(H2,24,25,29)/t11?,12-,14?/m1/s1.

What are the key properties of N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide?

N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide has a molecular weight of 513.61 g/mol, XLogP of -0.94, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6-aminopurin-9-yl)methoxy]ethylsulfamoyl]-5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanamide is sourced from PubChem (CID 122212858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).