17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

C22H23Cl2N7O10P2S2 — CID 146352176

About 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol

17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (PubChem CID 146352176) has the molecular formula C22H23Cl2N7O10P2S2 and a molecular weight of 742.45 g/mol. Its IUPAC name is 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

Molecular Properties

• Compound Name: 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• PubChem CID: 146352176
• Molecular Formula: C22H23Cl2N7O10P2S2
• Molecular Weight: 742.45 g/mol
• Exact Mass: 740.98
• IUPAC Name: 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol
• SMILES: Nc1ncnc2c1ncn2C1OC2COP(O)(=S)OC3C(COP(=O)(S)OC1C2O)OC(n1cnc2cc(Cl)c(Cl)cc21)C3O
• InChI: InChI=1S/C22H23Cl2N7O10P2S2/c23-8-1-10-11(2-9(8)24)30(6-28-10)21-16(33)17-13(39-21)4-37-43(35,45)41-18-15(32)12(3-36-42(34,44)40-17)38-22(18)31-7-29-14-19(25)26-5-27-20(14)31/h1-2,5-7,12-13,15-18,21-22,32-33H,3-4H2,(H,34,44)(H,35,45)(H2,25,26,27)
• InChIKey: LPYSOHZTZZNDFO-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 220.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.45
LogP ≤ 5	2.35
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 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The IUPAC name of 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol (CID 146352176) is 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol.

What is the SMILES notation for 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The canonical SMILES for 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is Nc1ncnc2c1ncn2C1OC2COP(O)(=S)OC3C(COP(=O)(S)OC1C2O)OC(n1cnc2cc(Cl)c(Cl)cc21)C3O.

What is the InChIKey of 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

The InChIKey is LPYSOHZTZZNDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N7O10P2S2/c23-8-1-10-11(2-9(8)24)30(6-28-10)21-16(33)17-13(39-21)4-37-43(35,45)41-18-15(32)12(3-36-42(34,44)40-17)38-22(18)31-7-29-14-19(25)26-5-27-20(14)31/h1-2,5-7,12-13,15-18,21-22,32-33H,3-4H2,(H,34,44)(H,35,45)(H2,25,26,27).

What are the key properties of 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol?

17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol has a molecular weight of 742.45 g/mol, XLogP of 2.35, 2 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(6-aminopurin-9-yl)-8-(5,6-dichlorobenzimidazol-1-yl)-12-hydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecane-9,18-diol is sourced from PubChem (CID 146352176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).