6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one

C22H23Cl2N7O11P2S2 — CID 162769596

About 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one

6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one (PubChem CID 162769596) has the molecular formula C22H23Cl2N7O11P2S2 and a molecular weight of 758.45 g/mol. Its IUPAC name is 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one
• PubChem CID: 162769596
• Molecular Formula: C22H23Cl2N7O11P2S2
• Molecular Weight: 758.45 g/mol
• Exact Mass: 756.97
• IUPAC Name: 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one
• SMILES: Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@@H]1[C@@H]2O)O[C@H]3n1cnc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C22H23Cl2N7O11P2S2/c23-7-1-9-10(2-8(7)24)30(6-28-9)20-16-14(32)11(39-20)3-37-44(36,46)42-17-15(33)12(4-38-43(35,45)41-16)40-21(17)31-19-13(29-22(31)34)18(25)26-5-27-19/h1-2,5-6,11-12,14-17,20-21,32-33H,3-4H2,(H,29,34)(H,35,45)(H,36,46)(H2,25,26,27)/t11-,12-,14-,15-,16-,17-,20-,21-,43?,44?/m1/s1
• InChIKey: PWWXSDAVLYHFPM-BQNXHUKESA-N
• XLogP: 1.65
• TPSA: 240.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.45
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	6
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 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one?

The IUPAC name of 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one (CID 162769596) is 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one.

What is the SMILES notation for 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one?

The canonical SMILES for 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one is Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@@H]2COP(O)(=S)O[C@@H]3[C@H](O)[C@@H](COP(=O)(S)O[C@@H]1[C@@H]2O)O[C@H]3n1cnc2cc(Cl)c(Cl)cc21.

What is the InChIKey of 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one?

The InChIKey is PWWXSDAVLYHFPM-BQNXHUKESA-N. The full InChI is InChI=1S/C22H23Cl2N7O11P2S2/c23-7-1-9-10(2-8(7)24)30(6-28-9)20-16-14(32)11(39-20)3-37-44(36,46)42-17-15(33)12(4-38-43(35,45)41-16)40-21(17)31-19-13(29-22(31)34)18(25)26-5-27-19/h1-2,5-6,11-12,14-17,20-21,32-33H,3-4H2,(H,29,34)(H,35,45)(H,36,46)(H2,25,26,27)/t11-,12-,14-,15-,16-,17-,20-,21-,43?,44?/m1/s1.

What are the key properties of 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one?

6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one has a molecular weight of 758.45 g/mol, XLogP of 1.65, 2 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-9-[(1R,6R,8R,9R,14R,16R,17R,18R)-16-(5,6-dichlorobenzimidazol-1-yl)-3,17,18-trihydroxy-11-oxo-11-sulfanyl-3-sulfanylidene-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphatricyclo[12.2.1.16,9]octadecan-8-yl]-7H-purin-8-one is sourced from PubChem (CID 162769596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).