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

C22H23Cl2N7O11P2S3 — CID 172516737

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

3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one (PubChem CID 172516737) has the molecular formula C22H23Cl2N7O11P2S3 and a molecular weight of 790.52 g/mol. Its IUPAC name is 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• PubChem CID: 172516737
• Molecular Formula: C22H23Cl2N7O11P2S3
• Molecular Weight: 790.52 g/mol
• Exact Mass: 788.95
• IUPAC Name: 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one
• SMILES: NNc1ncnc2c1sc(=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]2[C@H]1O)O[C@H]3n1cnc2cc(Cl)c(Cl)cc21
• InChI: InChI=1S/C22H23Cl2N7O11P2S3/c23-7-1-9-10(2-8(7)24)30(6-28-9)21-16-13(32)11(39-21)3-37-43(35,45)41-15-12(4-38-44(36,46)42-16)40-20(14(15)33)31-19-17(47-22(31)34)18(29-25)26-5-27-19/h1-2,5-6,11-16,20-21,32-33H,3-4,25H2,(H,35,45)(H,36,46)(H,26,27,29)/t11-,12-,13-,14-,15-,16-,20-,21-,43?,44?/m1/s1
• InChIKey: PHFPMGJALOCUGI-OPQSWCEGSA-N
• XLogP: 2.08
• TPSA: 236.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.52
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one (CID 172516737) is 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one is NNc1ncnc2c1sc(=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]2[C@H]1O)O[C@H]3n1cnc2cc(Cl)c(Cl)cc21.

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

The InChIKey is PHFPMGJALOCUGI-OPQSWCEGSA-N. The full InChI is InChI=1S/C22H23Cl2N7O11P2S3/c23-7-1-9-10(2-8(7)24)30(6-28-9)21-16-13(32)11(39-21)3-37-43(35,45)41-15-12(4-38-44(36,46)42-16)40-20(14(15)33)31-19-17(47-22(31)34)18(29-25)26-5-27-19/h1-2,5-6,11-16,20-21,32-33H,3-4,25H2,(H,35,45)(H,36,46)(H,26,27,29)/t11-,12-,13-,14-,15-,16-,20-,21-,43?,44?/m1/s1.

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

3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one has a molecular weight of 790.52 g/mol, XLogP of 2.08, 3 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(5,6-dichlorobenzimidazol-1-yl)-9,12,18-trihydroxy-3-oxo-3-sulfanyl-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7-hydrazinyl-[1,3]thiazolo[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 172516737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).