5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide

C24H37N7O5S — CID 11627998

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide (PubChem CID 11627998) has the molecular formula C24H37N7O5S and a molecular weight of 535.67 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide
• PubChem CID: 11627998
• Molecular Formula: C24H37N7O5S
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.26
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide
• SMILES: C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1=O
• InChI: InChI=1S/C24H37N7O5S/c1-15(32)7-5-6-11-31-22(34)20-21(26-14-29(20)2)30(24(31)36)12-10-25-18(33)9-4-3-8-17-19-16(13-37-17)27-23(35)28-19/h14-17,19,32H,3-13H2,1-2H3,(H,25,33)(H2,27,28,35)/t15-,16+,17+,19+/m1/s1
• InChIKey: AOVCOHVBTWDCBZ-DFEOGRTESA-N
• XLogP: 0.29
• TPSA: 152.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	4
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 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide (CID 11627998) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide is C[C@@H](O)CCCCn1c(=O)c2c(ncn2C)n(CCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)c1=O.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide?

The InChIKey is AOVCOHVBTWDCBZ-DFEOGRTESA-N. The full InChI is InChI=1S/C24H37N7O5S/c1-15(32)7-5-6-11-31-22(34)20-21(26-14-29(20)2)30(24(31)36)12-10-25-18(33)9-4-3-8-17-19-16(13-37-17)27-23(35)28-19/h14-17,19,32H,3-13H2,1-2H3,(H,25,33)(H2,27,28,35)/t15-,16+,17+,19+/m1/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide has a molecular weight of 535.67 g/mol, XLogP of 0.29, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[1-[(5R)-5-hydroxyhexyl]-7-methyl-2,6-dioxopurin-3-yl]ethyl]pentanamide is sourced from PubChem (CID 11627998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).