[3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C26H41N8O9PS — CID 72968833

About [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 72968833) has the molecular formula C26H41N8O9PS and a molecular weight of 672.70 g/mol. Its IUPAC name is [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 72968833
• Molecular Formula: C26H41N8O9PS
• Molecular Weight: 672.70 g/mol
• Exact Mass: 672.25
• IUPAC Name: [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
• InChI: InChI=1S/C26H41N8O9PS/c35-18(8-4-3-7-17-19-15(12-45-17)32-26(38)33-19)27-9-5-1-2-6-10-28-23-20-24(30-13-29-23)34(14-31-20)25-22(37)21(36)16(43-25)11-42-44(39,40)41/h13-17,19,21-22,25,36-37H,1-12H2,(H,27,35)(H,28,29,30)(H2,32,33,38)(H2,39,40,41)
• InChIKey: JHPPUZXTSWNMKQ-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 242.31 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.70
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	8
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 72968833) is [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O.

What is the InChIKey of [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is JHPPUZXTSWNMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N8O9PS/c35-18(8-4-3-7-17-19-15(12-45-17)32-26(38)33-19)27-9-5-1-2-6-10-28-23-20-24(30-13-29-23)34(14-31-20)25-22(37)21(36)16(43-25)11-42-44(39,40)41/h13-17,19,21-22,25,36-37H,1-12H2,(H,27,35)(H,28,29,30)(H2,32,33,38)(H2,39,40,41).

What are the key properties of [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?

[3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 672.70 g/mol, XLogP of 0.37, 17 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 72968833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).