2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one

C22H22Cl3N7O11P2S2 — CID 153319274

About 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one

2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one (PubChem CID 153319274) has the molecular formula C22H22Cl3N7O11P2S2 and a molecular weight of 792.90 g/mol. Its IUPAC name is 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one.

Molecular Properties

• Compound Name: 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
• PubChem CID: 153319274
• Molecular Formula: C22H22Cl3N7O11P2S2
• Molecular Weight: 792.90 g/mol
• Exact Mass: 790.94
• IUPAC Name: 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4[C@@H](O)[C@@H](COP(=O)(S)OC3[C@@H]2O)O[C@H]4n2c(Cl)nc3cc(Cl)c(Cl)cc32)c(=O)[nH]1
• InChI: InChI=1S/C22H22Cl3N7O11P2S2/c23-6-1-8-9(2-7(6)24)32(21(25)28-8)20-16-13(33)10(40-20)3-38-44(36,46)42-15-11(4-39-45(37,47)43-16)41-19(14(15)34)31-5-27-12-17(31)29-22(26)30-18(12)35/h1-2,5,10-11,13-16,19-20,33-34H,3-4H2,(H,36,46)(H,37,47)(H3,26,29,30,35)/t10-,11-,13+,14+,15?,16?,19-,20-,44?,45?/m1/s1
• InChIKey: DFXQYEYUAJWPDA-UKEFYZHVSA-N
• XLogP: 2.30
• TPSA: 240.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.90
LogP ≤ 5	2.30
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 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one (CID 153319274) is 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(O)(=S)OC4[C@@H](O)[C@@H](COP(=O)(S)OC3[C@@H]2O)O[C@H]4n2c(Cl)nc3cc(Cl)c(Cl)cc32)c(=O)[nH]1.

What is the InChIKey of 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

The InChIKey is DFXQYEYUAJWPDA-UKEFYZHVSA-N. The full InChI is InChI=1S/C22H22Cl3N7O11P2S2/c23-6-1-8-9(2-7(6)24)32(21(25)28-8)20-16-13(33)10(40-20)3-38-44(36,46)42-15-11(4-39-45(37,47)43-16)41-19(14(15)34)31-5-27-12-17(31)29-22(26)30-18(12)35/h1-2,5,10-11,13-16,19-20,33-34H,3-4H2,(H,36,46)(H,37,47)(H3,26,29,30,35)/t10-,11-,13+,14+,15?,16?,19-,20-,44?,45?/m1/s1.

What are the key properties of 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one?

2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one has a molecular weight of 792.90 g/mol, XLogP of 2.30, 2 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-[(6R,8R,9S,15R,17R,18S)-3,9,18-trihydroxy-12-oxo-12-sulfanyl-3-sulfanylidene-17-(2,5,6-trichlorobenzimidazol-1-yl)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-1H-purin-6-one is sourced from PubChem (CID 153319274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).