5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid

C23H40N2O7S — CID 137497743

About 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid (PubChem CID 137497743) has the molecular formula C23H40N2O7S and a molecular weight of 488.65 g/mol. Its IUPAC name is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid
• PubChem CID: 137497743
• Molecular Formula: C23H40N2O7S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.26
• IUPAC Name: 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid
• SMILES: CC1(O)C(C)(O)[C@](C)(O)C(C)(CO)C[C@@]1(C)CC(CCCC1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O
• InChI: InChI=1S/C23H40N2O7S/c1-19(11-20(2,12-26)22(4,31)23(5,32)21(19,3)30)9-13(17(27)28)7-6-8-15-16-14(10-33-15)24-18(29)25-16/h13-16,26,30-32H,6-12H2,1-5H3,(H,27,28)(H2,24,25,29)/t13?,14-,15?,16-,19+,20?,21?,22+,23?/m0/s1
• InChIKey: VDVPXYOCBCIFMZ-XIENEEBQSA-N
• XLogP: 1.07
• TPSA: 159.35 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid?

The IUPAC name of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid (CID 137497743) is 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid.

What is the SMILES notation for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid?

The canonical SMILES for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid is CC1(O)C(C)(O)[C@](C)(O)C(C)(CO)C[C@@]1(C)CC(CCCC1SC[C@@H]2NC(=O)N[C@H]12)C(=O)O.

What is the InChIKey of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid?

The InChIKey is VDVPXYOCBCIFMZ-XIENEEBQSA-N. The full InChI is InChI=1S/C23H40N2O7S/c1-19(11-20(2,12-26)22(4,31)23(5,32)21(19,3)30)9-13(17(27)28)7-6-8-15-16-14(10-33-15)24-18(29)25-16/h13-16,26,30-32H,6-12H2,1-5H3,(H,27,28)(H2,24,25,29)/t13?,14-,15?,16-,19+,20?,21?,22+,23?/m0/s1.

What are the key properties of 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid?

5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid has a molecular weight of 488.65 g/mol, XLogP of 1.07, 8 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[[(1R,4R)-2,3,4-trihydroxy-5-(hydroxymethyl)-1,2,3,4,5-pentamethylcyclohexyl]methyl]pentanoic acid is sourced from PubChem (CID 137497743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).