6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide

C36H56N10O7S — CID 163810994

About 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide (PubChem CID 163810994) has the molecular formula C36H56N10O7S and a molecular weight of 772.97 g/mol. Its IUPAC name is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide.

Molecular Properties

• Compound Name: 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide
• PubChem CID: 163810994
• Molecular Formula: C36H56N10O7S
• Molecular Weight: 772.97 g/mol
• Exact Mass: 772.41
• IUPAC Name: 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide
• SMILES: CC(C)(O)O[C@H]1C2C(n3cnc4c(N)ncnc43)[C@@H]2O[C@@H]1CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C36H56N10O7S/c1-36(2,51)53-31-22(52-32-27(31)30(32)46-20-43-29-33(37)41-19-42-34(29)46)17-40-26(49)13-6-4-10-15-38-24(47)12-5-3-9-16-39-25(48)14-8-7-11-23-28-21(18-54-23)44-35(50)45-28/h19-23,27-28,30-32,51H,3-18H2,1-2H3,(H,38,47)(H,39,48)(H,40,49)(H2,37,41,42)(H2,44,45,50)/t21-,22+,23-,27?,28-,30?,31+,32+/m0/s1
• InChIKey: NNFLBYKPKFZTCI-HHRAWADUSA-N
• XLogP: 1.66
• TPSA: 236.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.97
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide?

The IUPAC name of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide (CID 163810994) is 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide.

What is the SMILES notation for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide?

The canonical SMILES for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide is CC(C)(O)O[C@H]1C2C(n3cnc4c(N)ncnc43)[C@@H]2O[C@@H]1CNC(=O)CCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide?

The InChIKey is NNFLBYKPKFZTCI-HHRAWADUSA-N. The full InChI is InChI=1S/C36H56N10O7S/c1-36(2,51)53-31-22(52-32-27(31)30(32)46-20-43-29-33(37)41-19-42-34(29)46)17-40-26(49)13-6-4-10-15-38-24(47)12-5-3-9-16-39-25(48)14-8-7-11-23-28-21(18-54-23)44-35(50)45-28/h19-23,27-28,30-32,51H,3-18H2,1-2H3,(H,38,47)(H,39,48)(H,40,49)(H2,37,41,42)(H2,44,45,50)/t21-,22+,23-,27?,28-,30?,31+,32+/m0/s1.

What are the key properties of 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide?

6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide has a molecular weight of 772.97 g/mol, XLogP of 1.66, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-N-[6-[[(1R,3R,4S)-6-(6-aminopurin-9-yl)-4-(2-hydroxypropan-2-yloxy)-2-oxabicyclo[3.1.0]hexan-3-yl]methylamino]-6-oxohexyl]hexanamide is sourced from PubChem (CID 163810994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).