[hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate

C29H48N9O14P3S — CID 10191190

About [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate

[hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 10191190) has the molecular formula C29H48N9O14P3S and a molecular weight of 871.74 g/mol. Its IUPAC name is [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate
• PubChem CID: 10191190
• Molecular Formula: C29H48N9O14P3S
• Molecular Weight: 871.74 g/mol
• Exact Mass: 871.23
• IUPAC Name: [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate
• SMILES: O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCNc1ncnc2c1cnn2C1CCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
• InChI: InChI=1S/C29H48N9O14P3S/c39-22(9-2-1-5-13-30-23(40)10-4-3-8-21-26-20(17-56-21)36-29(41)37-26)31-14-6-7-15-32-27-19-16-35-38(28(19)34-18-33-27)24-11-12-25(49-24)50-54(45,46)52-55(47,48)51-53(42,43)44/h16,18,20-21,24-26H,1-15,17H2,(H,30,40)(H,31,39)(H,45,46)(H,47,48)(H,32,33,34)(H2,36,37,41)(H2,42,43,44)
• InChIKey: JIDMOMJWEKXAEO-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 324.01 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	871.74
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

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 [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate (CID 10191190) is [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate is O=C(CCCCCNC(=O)CCCCC1SCC2NC(=O)NC21)NCCCCNc1ncnc2c1cnn2C1CCC(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1.

What is the InChIKey of [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate?

The InChIKey is JIDMOMJWEKXAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N9O14P3S/c39-22(9-2-1-5-13-30-23(40)10-4-3-8-21-26-20(17-56-21)36-29(41)37-26)31-14-6-7-15-32-27-19-16-35-38(28(19)34-18-33-27)24-11-12-25(49-24)50-54(45,46)52-55(47,48)51-53(42,43)44/h16,18,20-21,24-26H,1-15,17H2,(H,30,40)(H,31,39)(H,45,46)(H,47,48)(H,32,33,34)(H2,36,37,41)(H2,42,43,44).

What are the key properties of [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate?

[hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 871.74 g/mol, XLogP of 2.52, 24 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[5-[4-[4-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoylamino]butylamino]pyrazolo[3,4-d]pyrimidin-1-yl]oxolan-2-yl]oxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 10191190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).