8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol

C22H22Cl3N7O10P2S2 — CID 146351798

About 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol

8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol (PubChem CID 146351798) has the molecular formula C22H22Cl3N7O10P2S2 and a molecular weight of 776.90 g/mol. Its IUPAC name is 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol.

Molecular Properties

• Compound Name: 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
• PubChem CID: 146351798
• Molecular Formula: C22H22Cl3N7O10P2S2
• Molecular Weight: 776.90 g/mol
• Exact Mass: 774.94
• IUPAC Name: 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol
• SMILES: Nc1ncnc2c1ncn2C1OC2COP(O)(=S)OC3C(O)C(COP(=O)(S)OC1C2O)OC3n1c(Cl)nc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C22H22Cl3N7O10P2S2/c23-7-1-9-10(2-8(7)24)32(22(25)30-9)21-17-15(34)12(40-21)4-38-43(35,45)41-16-14(33)11(3-37-44(36,46)42-17)39-20(16)31-6-29-13-18(26)27-5-28-19(13)31/h1-2,5-6,11-12,14-17,20-21,33-34H,3-4H2,(H,35,45)(H,36,46)(H2,26,27,28)
• InChIKey: RQBJARUGKALLAB-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 220.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.90
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?

The IUPAC name of 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol (CID 146351798) is 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol.

What is the SMILES notation for 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?

The canonical SMILES for 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol is Nc1ncnc2c1ncn2C1OC2COP(O)(=S)OC3C(O)C(COP(=O)(S)OC1C2O)OC3n1c(Cl)nc2cc(Cl)c(Cl)cc21.

What is the InChIKey of 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?

The InChIKey is RQBJARUGKALLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl3N7O10P2S2/c23-7-1-9-10(2-8(7)24)32(22(25)30-9)21-17-15(34)12(40-21)4-38-43(35,45)41-16-14(33)11(3-37-44(36,46)42-17)39-20(16)31-6-29-13-18(26)27-5-28-19(13)31/h1-2,5-6,11-12,14-17,20-21,33-34H,3-4H2,(H,35,45)(H,36,46)(H2,26,27,28).

What are the key properties of 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol?

8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol has a molecular weight of 776.90 g/mol, XLogP of 3.01, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-aminopurin-9-yl)-3-hydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-16-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecane-17,18-diol is sourced from PubChem (CID 146351798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).